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

C20H18N4O3 — CID 74158202

IUPAC4-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
SMILESO=Cc1c(N2CC3CC(C2)c2cccc(=O)n2C3)nc2ccccn2c1=O
InChIInChI=1S/C20H18N4O3/c25-12-15-19(21-17-5-1-2-7-23(17)20(15)27)22-9-13-8-14(11-22)16-4-3-6-18(26)24(16)10-13/h1-7,12-14H,8-11H2
InChIKeyCKEAFLGGVMSCKI-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.29
Rot. Bonds2

About 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

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 74158202) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 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 Name4-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 CID74158202
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name4-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
SMILESO=Cc1c(N2CC3CC(C2)c2cccc(=O)n2C3)nc2ccccn2c1=O
InChIInChI=1S/C20H18N4O3/c25-12-15-19(21-17-5-1-2-7-23(17)20(15)27)22-9-13-8-14(11-22)16-4-3-6-18(26)24(16)10-13/h1-7,12-14H,8-11H2
InChIKeyCKEAFLGGVMSCKI-UHFFFAOYSA-N
XLogP1.29
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
(1S,5R)-3-[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 71754958
(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
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
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-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982452

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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 O=Cc1c(N2CC3CC(C2)c2cccc(=O)n2C3)nc2ccccn2c1=O.
What is the InChIKey of 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 CKEAFLGGVMSCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-12-15-19(21-17-5-1-2-7-23(17)20(15)27)22-9-13-8-14(11-22)16-4-3-6-18(26)24(16)10-13/h1-7,12-14H,8-11H2.
What are the key properties of 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?
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 362.39 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 74158202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).