(4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one

C14H19NO2 — CID 102303088

IUPAC(4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one
SMILESCC(=O)C1=CN(C)C(=O)[C@@H]2CC(C)=C(C)C[C@H]12
InChIInChI=1S/C14H19NO2/c1-8-5-11-12(6-9(8)2)14(17)15(4)7-13(11)10(3)16/h7,11-12H,5-6H2,1-4H3/t11-,12+/m0/s1
InChIKeySKOAKVHKVUGDTA-NWDGAFQWSA-N
MW233.31 g/mol
LogP2.29
Rot. Bonds1

About (4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one

(4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one (PubChem CID 102303088) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one
PubChem CID102303088
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one
SMILESCC(=O)C1=CN(C)C(=O)[C@@H]2CC(C)=C(C)C[C@H]12
InChIInChI=1S/C14H19NO2/c1-8-5-11-12(6-9(8)2)14(17)15(4)7-13(11)10(3)16/h7,11-12H,5-6H2,1-4H3/t11-,12+/m0/s1
InChIKeySKOAKVHKVUGDTA-NWDGAFQWSA-N
XLogP2.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one with MolForge

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Related Compounds

(3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2225697
(3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione
CID 131020230
methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate
CID 10586717
2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2954371
(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6951465
(4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 98525501
2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2975751
2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2860627
(3aS,7aS)-2-(4-chlorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 964694
2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2865708
2-acetyl-4-methyl-1,4-thiazin-3-one
CID 10749696
(3aR,7aS)-5,6-dimethyl-2-(4-propan-2-ylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6925867

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one?
The IUPAC name of (4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one (CID 102303088) is (4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one.
What is the SMILES notation for (4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one?
The canonical SMILES for (4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one is CC(=O)C1=CN(C)C(=O)[C@@H]2CC(C)=C(C)C[C@H]12.
What is the InChIKey of (4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one?
The InChIKey is SKOAKVHKVUGDTA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H19NO2/c1-8-5-11-12(6-9(8)2)14(17)15(4)7-13(11)10(3)16/h7,11-12H,5-6H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one?
(4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one has a molecular weight of 233.31 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 102303088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).