3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
Formula:C29H35N7O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is not a drug-like molecule.
| MolName | 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one |
| MolecularFormula | C29H35N7O3 |
| Smiles | COc(c(OC)c1)cc(C=C2[C@H](c3nnnn3C3CCCCC3)N(CC3)CCN3c3ccccc3)c1NC2=O |
| InChI | InChI=1S/C29H35N7O3/c1-38-25-18-20-17-23(29(37)30-24(20)19-26(25)39-2)27(28-31-32-33-36(28)22-11-7-4-8-12-22)35-15-13-34(14-16-35)21-9-5-3-6-10-21/h3,5-6,9-10,17-19,22,27H,4,7-8,11-16H2,1-2H3,(H,30,37)/t27-/m1/s1 |
| InChIK | MTFNUPGAZBXMNN-HHHXNRCGSA-N |
| TotalMolweight | 529.643 |
| Molweight | 529.643 |
| MonoisotopicMass | 529.280138 |
| CLogP | 2.9383 |
| CLogS | -3.634 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 405.64 |
| Relative PSA | 0.22527 |
| PolarSurfaceArea | 97.64 |
| Druglikeness | 0.79855 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4359 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 16 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one | 2 - 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off