2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one

C10H17NO — CID 12596832

IUPAC2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one
SMILESCN1CCC2C(=O)CCCC2C1
InChIInChI=1S/C10H17NO/c1-11-6-5-9-8(7-11)3-2-4-10(9)12/h8-9H,2-7H2,1H3
InChIKeyCSVASSXLPBSZKN-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.31
Rot. Bonds

About 2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one

2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one (PubChem CID 12596832) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one.

Molecular Properties

Compound Name2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one
PubChem CID12596832
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one
SMILESCN1CCC2C(=O)CCCC2C1
InChIInChI=1S/C10H17NO/c1-11-6-5-9-8(7-11)3-2-4-10(9)12/h8-9H,2-7H2,1H3
InChIKeyCSVASSXLPBSZKN-UHFFFAOYSA-N
XLogP1.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one?
The IUPAC name of 2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one (CID 12596832) is 2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one.
What is the SMILES notation for 2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one?
The canonical SMILES for 2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one is CN1CCC2C(=O)CCCC2C1.
What is the InChIKey of 2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one?
The InChIKey is CSVASSXLPBSZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-11-6-5-9-8(7-11)3-2-4-10(9)12/h8-9H,2-7H2,1H3.
What are the key properties of 2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one?
2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one has a molecular weight of 167.25 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one is sourced from PubChem (CID 12596832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).