3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

C18H16N4O — CID 755498

IUPAC3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCC2
InChIInChI=1S/C18H16N4O/c19-10-14-15-8-4-5-9-22(15)17-16(14)20-12-21(18(17)23)11-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-9,11H2
InChIKeyRPYXBCYDZWSQKJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.45
Rot. Bonds2

About 3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 755498) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID755498
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCC2
InChIInChI=1S/C18H16N4O/c19-10-14-15-8-4-5-9-22(15)17-16(14)20-12-21(18(17)23)11-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-9,11H2
InChIKeyRPYXBCYDZWSQKJ-UHFFFAOYSA-N
XLogP2.45
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 755498) is 3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is N#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCC2.
What is the InChIKey of 3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is RPYXBCYDZWSQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c19-10-14-15-8-4-5-9-22(15)17-16(14)20-12-21(18(17)23)11-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-9,11H2.
What are the key properties of 3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 755498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).