(E)-2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C31H29N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C31H29N5O3 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\C1=C(N(Cc2ccccc2)Cc2ccccc2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C31H29N5O3/c32-19-25(30(37)33-20-26-14-9-17-39-26)18-27-29(34-28-15-7-8-16-36(28)31(27)38)35(21-23-10-3-1-4-11-23)22-24-12-5-2-6-13-24/h1-8,10-13,15-16,18,26H,9,14,17,20-22H2,(H,33,37)/t26-/m1/s1 |
| InChIK | YABQSQPJNVZCMM-AREMUKBSSA-N |
| TotalMolweight | 519.603 |
| Molweight | 519.603 |
| MonoisotopicMass | 519.22704 |
| CLogP | 2.5498 |
| CLogS | -5.546 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 410.45 |
| Relative PSA | 0.1942 |
| PolarSurfaceArea | 98.03 |
| Druglikeness | -0.15619 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.41026 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 9 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide | 2 - (E)-2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
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