1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide

C20H22N6O3 — CID 3579348

IUPAC1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCNC(=O)C(C#N)=Cc1c(N2CCC(C(N)=O)CC2)nc2c(C)cccn2c1=O
InChIInChI=1S/C20H22N6O3/c1-12-4-3-7-26-17(12)24-18(25-8-5-13(6-9-25)16(22)27)15(20(26)29)10-14(11-21)19(28)23-2/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H2,22,27)(H,23,28)
InChIKeyGYLKRRKEGOFDGT-UHFFFAOYSA-N
MW394.44 g/mol
LogP0.36
Rot. Bonds4

About 1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide

1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 3579348) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID3579348
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCNC(=O)C(C#N)=Cc1c(N2CCC(C(N)=O)CC2)nc2c(C)cccn2c1=O
InChIInChI=1S/C20H22N6O3/c1-12-4-3-7-26-17(12)24-18(25-8-5-13(6-9-25)16(22)27)15(20(26)29)10-14(11-21)19(28)23-2/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H2,22,27)(H,23,28)
InChIKeyGYLKRRKEGOFDGT-UHFFFAOYSA-N
XLogP0.36
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 50.36
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 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) is 1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide is CNC(=O)C(C#N)=Cc1c(N2CCC(C(N)=O)CC2)nc2c(C)cccn2c1=O.
What is the InChIKey of 1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is GYLKRRKEGOFDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-12-4-3-7-26-17(12)24-18(25-8-5-13(6-9-25)16(22)27)15(20(26)29)10-14(11-21)19(28)23-2/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H2,22,27)(H,23,28).
What are the key properties of 1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?
1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3579348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).