(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
Formula:C22H25N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide |
| MolecularFormula | C22H25N5O3 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\C1=C(N2CCCCC2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C22H25N5O3/c23-14-16(21(28)24-15-17-7-6-12-30-17)13-18-20(26-9-3-1-4-10-26)25-19-8-2-5-11-27(19)22(18)29/h2,5,8,11,13,17H,1,3-4,6-7,9-10,12,15H2,(H,24,28)/t17-/m1/s1 |
| InChIK | YGGFPGDNPHXASC-QGZVFWFLSA-N |
| TotalMolweight | 407.473 |
| Molweight | 407.473 |
| MonoisotopicMass | 407.19574 |
| CLogP | 0.8466 |
| CLogS | -3.856 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 318.71 |
| Relative PSA | 0.2501 |
| PolarSurfaceArea | 98.03 |
| Druglikeness | -0.91807 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide | 2 - (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
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