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

C10H17NO — CID 82652779

IUPAC2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one
SMILESCN1CCC2CCC(=O)CC2C1
InChIInChI=1S/C10H17NO/c1-11-5-4-8-2-3-10(12)6-9(8)7-11/h8-9H,2-7H2,1H3
InChIKeyHDCHKSIHNBHDIQ-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.31
Rot. Bonds

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

2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one (PubChem CID 82652779) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one.

Molecular Properties

Compound Name2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one
PubChem CID82652779
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one
SMILESCN1CCC2CCC(=O)CC2C1
InChIInChI=1S/C10H17NO/c1-11-5-4-8-2-3-10(12)6-9(8)7-11/h8-9H,2-7H2,1H3
InChIKeyHDCHKSIHNBHDIQ-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,5,6,8,8a-octahydroisoquinolin-7-one?
The IUPAC name of 2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one (CID 82652779) is 2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one.
What is the SMILES notation for 2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one?
The canonical SMILES for 2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one is CN1CCC2CCC(=O)CC2C1.
What is the InChIKey of 2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one?
The InChIKey is HDCHKSIHNBHDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-11-5-4-8-2-3-10(12)6-9(8)7-11/h8-9H,2-7H2,1H3.
What are the key properties of 2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one?
2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-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,5,6,8,8a-octahydroisoquinolin-7-one is sourced from PubChem (CID 82652779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).