9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde

C21H20N4O3 — CID 74214451

IUPAC9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1cccn2c(=O)c(C=O)c(N3CC4CC(C3)c3cccc(=O)n3C4)nc12
InChIInChI=1S/C21H20N4O3/c1-13-4-3-7-24-19(13)22-20(16(12-26)21(24)28)23-9-14-8-15(11-23)17-5-2-6-18(27)25(17)10-14/h2-7,12,14-15H,8-11H2,1H3
InChIKeyYYCWDLKGMCPMGS-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.60
Rot. Bonds2

About 9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde

9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 74214451) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID74214451
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1cccn2c(=O)c(C=O)c(N3CC4CC(C3)c3cccc(=O)n3C4)nc12
InChIInChI=1S/C21H20N4O3/c1-13-4-3-7-24-19(13)22-20(16(12-26)21(24)28)23-9-14-8-15(11-23)17-5-2-6-18(27)25(17)10-14/h2-7,12,14-15H,8-11H2,1H3
InChIKeyYYCWDLKGMCPMGS-UHFFFAOYSA-N
XLogP1.60
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde with MolForge

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Related Compounds

4-oxo-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 23945662
9-methyl-4-oxo-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 24138778
(1S,5R)-3-[(2-cyclopropyl-4-hydroxypyrimidin-5-yl)carbonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 70759072
(1R,5S)-3-((8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71754632
(1R,5S)-3-((4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71754734
(1R,5S)-3-((6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71755121
4-Oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 74158202
9-methyl-4-oxo-2-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 75366344
(1R,9S)-11-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982318
(1R,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982355
(1R,9S)-11-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982559
(1S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125290109

Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 74214451) is 9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde is Cc1cccn2c(=O)c(C=O)c(N3CC4CC(C3)c3cccc(=O)n3C4)nc12.
What is the InChIKey of 9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is YYCWDLKGMCPMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-4-3-7-24-19(13)22-20(16(12-26)21(24)28)23-9-14-8-15(11-23)17-5-2-6-18(27)25(17)10-14/h2-7,12,14-15H,8-11H2,1H3.
What are the key properties of 9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde?
9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 376.42 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 74214451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).