(4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one

C12H17NO — CID 46854023

IUPAC(4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one
SMILESCN1C=C[C@H]2[C@@H](CC=CC2(C)C)C1=O
InChIInChI=1S/C12H17NO/c1-12(2)7-4-5-9-10(12)6-8-13(3)11(9)14/h4,6-10H,5H2,1-3H3/t9-,10+/m1/s1
InChIKeyUBVNSLVKLVQDAP-ZJUUUORDSA-N
MW191.27 g/mol
LogP2.19
Rot. Bonds

About (4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one

(4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one (PubChem CID 46854023) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one
PubChem CID46854023
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one
SMILESCN1C=C[C@H]2[C@@H](CC=CC2(C)C)C1=O
InChIInChI=1S/C12H17NO/c1-12(2)7-4-5-9-10(12)6-8-13(3)11(9)14/h4,6-10H,5H2,1-3H3/t9-,10+/m1/s1
InChIKeyUBVNSLVKLVQDAP-ZJUUUORDSA-N
XLogP2.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6,7-trimethyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carbonitrile
CID 12473093
(3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one
CID 46854022
(4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one
CID 135015255
1,2,3,6-Tetrahydro-1-((6-methyl-3-cyclohexen-1-yl)carbonyl)pyridine
CID 3053003
2,8-Dimethyl-4-prop-1-ynyl-4a,8a-dihydroisoquinolin-1-one
CID 68332805
2,8-Dimethyl-4a,8a-dihydroisoquinolin-1-one
CID 89066242
2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one
CID 123640051
2,4-Dimethyl-4a,8a-dihydroisoquinolin-1-one
CID 132198920
(3R)-1,3-dimethyl-4-propan-2-yl-3,4-dihydropyridin-2-one
CID 141419125
(1S,6R)-N,N,6-trimethylcyclohex-3-ene-1-carboxamide
CID 141782669
1-butan-2-yl-N,N-diethylcyclohexa-2,4-diene-1-carboxamide
CID 142632082
1-Methyl-3,4-di(propan-2-yl)-3,4-dihydropyridin-2-one
CID 172537727

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one?
The IUPAC name of (4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one (CID 46854023) is (4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one.
What is the SMILES notation for (4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one?
The canonical SMILES for (4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one is CN1C=C[C@H]2[C@@H](CC=CC2(C)C)C1=O.
What is the InChIKey of (4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one?
The InChIKey is UBVNSLVKLVQDAP-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H17NO/c1-12(2)7-4-5-9-10(12)6-8-13(3)11(9)14/h4,6-10H,5H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one?
(4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one is sourced from PubChem (CID 46854023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).