3-benzyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
Formula:C29H27N5O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-benzyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is not a drug-like molecule.
| MolName | 3-benzyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one |
| MolecularFormula | C29H27N5O |
| Smiles | O=C1N(Cc2ccccc2)C(N/N=C\c2ccncc2)=NC2=C1C1(CCCC1)Cc1c2cccc1 |
| InChI | InChI=1S/C29H27N5O/c35-27-25-26(24-11-5-4-10-23(24)18-29(25)14-6-7-15-29)32-28(33-31-19-21-12-16-30-17-13-21)34(27)20-22-8-2-1-3-9-22/h1-5,8-13,16-17,19H,6-7,14-15,18,20H2,(H,32,33) |
| InChIK | HYRHWISGCZAUED-UHFFFAOYSA-N |
| TotalMolweight | 461.567 |
| Molweight | 461.567 |
| MonoisotopicMass | 461.22156 |
| CLogP | 5.0775 |
| CLogS | -6.066 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 354.17 |
| Relative PSA | 0.17517 |
| PolarSurfaceArea | 69.95 |
| Druglikeness | 4.0584 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-benzyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one | 2 - 3-benzyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
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