(4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one

C10H15NO — CID 130745553

IUPAC(4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one
SMILESCC1=CCC[C@@H]2CNC(=O)C[C@H]12
InChIInChI=1S/C10H15NO/c1-7-3-2-4-8-6-11-10(12)5-9(7)8/h3,8-9H,2,4-6H2,1H3,(H,11,12)/t8-,9-/m1/s1
InChIKeyULXJSLRPCWGZNC-RKDXNWHRSA-N
MW165.24 g/mol
LogP1.48
Rot. Bonds

About (4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one

(4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one (PubChem CID 130745553) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name(4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one
PubChem CID130745553
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one
SMILESCC1=CCC[C@@H]2CNC(=O)C[C@H]12
InChIInChI=1S/C10H15NO/c1-7-3-2-4-8-6-11-10(12)5-9(7)8/h3,8-9H,2,4-6H2,1H3,(H,11,12)/t8-,9-/m1/s1
InChIKeyULXJSLRPCWGZNC-RKDXNWHRSA-N
XLogP1.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one?
The IUPAC name of (4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one (CID 130745553) is (4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one.
What is the SMILES notation for (4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one?
The canonical SMILES for (4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one is CC1=CCC[C@@H]2CNC(=O)C[C@H]12.
What is the InChIKey of (4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one?
The InChIKey is ULXJSLRPCWGZNC-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H15NO/c1-7-3-2-4-8-6-11-10(12)5-9(7)8/h3,8-9H,2,4-6H2,1H3,(H,11,12)/t8-,9-/m1/s1.
What are the key properties of (4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one?
(4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one has a molecular weight of 165.24 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one is sourced from PubChem (CID 130745553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).