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

C19H16N4O2 — CID 793977

IUPAC4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(CC(=O)c4ccccc4)cnc13)CCCC2
InChIInChI=1S/C19H16N4O2/c20-10-14-15-8-4-5-9-23(15)18-17(14)21-12-22(19(18)25)11-16(24)13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-9,11H2
InChIKeyKMNJDNGYHBOEOH-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.29
Rot. Bonds3

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

4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 793977) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID793977
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(CC(=O)c4ccccc4)cnc13)CCCC2
InChIInChI=1S/C19H16N4O2/c20-10-14-15-8-4-5-9-23(15)18-17(14)21-12-22(19(18)25)11-16(24)13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-9,11H2
InChIKeyKMNJDNGYHBOEOH-UHFFFAOYSA-N
XLogP2.29
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 793977) is 4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is N#Cc1c2n(c3c(=O)n(CC(=O)c4ccccc4)cnc13)CCCC2.
What is the InChIKey of 4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is KMNJDNGYHBOEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c20-10-14-15-8-4-5-9-23(15)18-17(14)21-12-22(19(18)25)11-16(24)13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-9,11H2.
What are the key properties of 4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 332.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenacyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 793977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).