3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one

C16H19N3O2 — CID 42885537

IUPAC3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCCCCCC1
InChIInChI=1S/C16H19N3O2/c20-15(18-9-5-2-1-3-6-10-18)13-12-17-14-8-4-7-11-19(14)16(13)21/h4,7-8,11-12H,1-3,5-6,9-10H2
InChIKeyXVXIUVYBYLFYFZ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.10
Rot. Bonds1

About 3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one

3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 42885537) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID42885537
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCCCCCC1
InChIInChI=1S/C16H19N3O2/c20-15(18-9-5-2-1-3-6-10-18)13-12-17-14-8-4-7-11-19(14)16(13)21/h4,7-8,11-12H,1-3,5-6,9-10H2
InChIKeyXVXIUVYBYLFYFZ-UHFFFAOYSA-N
XLogP2.10
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one (CID 42885537) is 3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one is O=C(c1cnc2ccccn2c1=O)N1CCCCCCC1.
What is the InChIKey of 3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XVXIUVYBYLFYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-15(18-9-5-2-1-3-6-10-18)13-12-17-14-8-4-7-11-19(14)16(13)21/h4,7-8,11-12H,1-3,5-6,9-10H2.
What are the key properties of 3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one?
3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 285.35 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42885537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).