1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide

C23H26N6O3 — CID 4253755

IUPAC1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESN#CC(=Cc1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)N1CCCCC1
InChIInChI=1S/C23H26N6O3/c24-15-17(22(31)28-9-3-1-4-10-28)14-18-21(27-12-7-16(8-13-27)20(25)30)26-19-6-2-5-11-29(19)23(18)32/h2,5-6,11,14,16H,1,3-4,7-10,12-13H2,(H2,25,30)
InChIKeySNETZNBOXCPTTE-UHFFFAOYSA-N
MW434.50 g/mol
LogP1.32
Rot. Bonds4

About 1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide

1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 4253755) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID4253755
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESN#CC(=Cc1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)N1CCCCC1
InChIInChI=1S/C23H26N6O3/c24-15-17(22(31)28-9-3-1-4-10-28)14-18-21(27-12-7-16(8-13-27)20(25)30)26-19-6-2-5-11-29(19)23(18)32/h2,5-6,11,14,16H,1,3-4,7-10,12-13H2,(H2,25,30)
InChIKeySNETZNBOXCPTTE-UHFFFAOYSA-N
XLogP1.32
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide
CID 4661651
3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3985176
(E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 7460369
3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 5113224
1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 3579348
methyl 3-[2-(4-carbamoylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
CID 3357211
(E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile
CID 84818371
1-[4-oxo-3-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 3809832
2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 3653664
(Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 2011575
(E)-2-cyano-N-cyclohexyl-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2005296
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide (CID 4253755) is 1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide is N#CC(=Cc1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)N1CCCCC1.
What is the InChIKey of 1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is SNETZNBOXCPTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c24-15-17(22(31)28-9-3-1-4-10-28)14-18-21(27-12-7-16(8-13-27)20(25)30)26-19-6-2-5-11-29(19)23(18)32/h2,5-6,11,14,16H,1,3-4,7-10,12-13H2,(H2,25,30).
What are the key properties of 1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?
1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 4253755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).