3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one

C15H20N2O2 — CID 47015183

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H20N2O2/c18-14-13(6-3-8-16-14)15(19)17-9-7-11-4-1-2-5-12(11)10-17/h3,6,8,11-12H,1-2,4-5,7,9-10H2,(H,16,18)
InChIKeyPCOAJULKCFUMQW-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.03
Rot. Bonds1

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one (PubChem CID 47015183) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
PubChem CID47015183
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H20N2O2/c18-14-13(6-3-8-16-14)15(19)17-9-7-11-4-1-2-5-12(11)10-17/h3,6,8,11-12H,1-2,4-5,7,9-10H2,(H,16,18)
InChIKeyPCOAJULKCFUMQW-UHFFFAOYSA-N
XLogP2.03
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one (CID 47015183) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one is O=C(c1ccc[nH]c1=O)N1CCC2CCCCC2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one?
The InChIKey is PCOAJULKCFUMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-14-13(6-3-8-16-14)15(19)17-9-7-11-4-1-2-5-12(11)10-17/h3,6,8,11-12H,1-2,4-5,7,9-10H2,(H,16,18).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one has a molecular weight of 260.34 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one is sourced from PubChem (CID 47015183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).