(4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one

C10H17NO — CID 11229004

IUPAC(4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one
SMILESCN1CC[C@H]2CCCC(=O)[C@@H]2C1
InChIInChI=1S/C10H17NO/c1-11-6-5-8-3-2-4-10(12)9(8)7-11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyMBPAMEHMGWXKCA-RKDXNWHRSA-N
MW167.25 g/mol
LogP1.31
Rot. Bonds

About (4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one

(4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one (PubChem CID 11229004) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one.

Molecular Properties

Compound Name(4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one
PubChem CID11229004
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one
SMILESCN1CC[C@H]2CCCC(=O)[C@@H]2C1
InChIInChI=1S/C10H17NO/c1-11-6-5-8-3-2-4-10(12)9(8)7-11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyMBPAMEHMGWXKCA-RKDXNWHRSA-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 (4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one?
The IUPAC name of (4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one (CID 11229004) is (4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one.
What is the SMILES notation for (4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one?
The canonical SMILES for (4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one is CN1CC[C@H]2CCCC(=O)[C@@H]2C1.
What is the InChIKey of (4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one?
The InChIKey is MBPAMEHMGWXKCA-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H17NO/c1-11-6-5-8-3-2-4-10(12)9(8)7-11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of (4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one?
(4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-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 (4aR,8aS)-2-methyl-1,3,4,4a,5,6,7,8a-octahydroisoquinolin-8-one is sourced from PubChem (CID 11229004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).