(E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C23H27N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C23H27N5O3 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\C1=C(N2CCCCCC2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C23H27N5O3/c24-15-17(22(29)25-16-18-8-7-13-31-18)14-19-21(27-10-4-1-2-5-11-27)26-20-9-3-6-12-28(20)23(19)30/h3,6,9,12,14,18H,1-2,4-5,7-8,10-11,13,16H2,(H,25,29)/t18-/m1/s1 |
| InChIK | VYEGBLJJIRMVAY-GOSISDBHSA-N |
| TotalMolweight | 421.499 |
| Molweight | 421.499 |
| MonoisotopicMass | 421.21139 |
| CLogP | 1.1886 |
| CLogS | -4.126 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 332.47 |
| Relative PSA | 0.23975 |
| PolarSurfaceArea | 98.03 |
| Druglikeness | -3.3787 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Sp3Atoms | 12 |
| Symmetricatoms | 3 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide | 2 - (E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off