(4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one

C13H17NO2 — CID 135015255

IUPAC(4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one
SMILESCC(=O)CCN1C=C[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C13H17NO2/c1-10(15)6-8-14-9-7-11-4-2-3-5-12(11)13(14)16/h2-3,7,9,11-12H,4-6,8H2,1H3/t11-,12+/m0/s1
InChIKeyPLBUWBWSDMPUSD-NWDGAFQWSA-N
MW219.28 g/mol
LogP1.90
Rot. Bonds3

About (4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one

(4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one (PubChem CID 135015255) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one
PubChem CID135015255
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one
SMILESCC(=O)CCN1C=C[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C13H17NO2/c1-10(15)6-8-14-9-7-11-4-2-3-5-12(11)13(14)16/h2-3,7,9,11-12H,4-6,8H2,1H3/t11-,12+/m0/s1
InChIKeyPLBUWBWSDMPUSD-NWDGAFQWSA-N
XLogP1.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one with MolForge

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Related Compounds

Piperidine, 1-((6-methyl-3-cyclohexen-1-yl)carbonyl)-
CID 3055356
3-Acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one
CID 123937696
(4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one
CID 46854023
N-acetyl-tetrahydro-4-oxoquinoline
CID 129789139
(3R,4S)-1-(3-oxobutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one
CID 135015529
(4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one
CID 135040518
ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate
CID 135040554
3-Methyl-1-((6-methyl-3-cyclohexen-1-yl)carbonyl)piperidine
CID 3053001
4-Methyl-1-((6-methyl-3-cyclohexen-1-yl)carbonyl)piperidine
CID 3053002
1,2,3,6-Tetrahydro-1-((6-methyl-3-cyclohexen-1-yl)carbonyl)pyridine
CID 3053003
1-(1-acetyl-2,6-dimethyl-3,4-dihydro-2H-pyridin-4-yl)ethanone
CID 141617404
1-(Cyclohex-3-ene-1-carbonyl)piperidin-4-one
CID 157607496

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one?
The IUPAC name of (4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one (CID 135015255) is (4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one.
What is the SMILES notation for (4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one?
The canonical SMILES for (4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one is CC(=O)CCN1C=C[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one?
The InChIKey is PLBUWBWSDMPUSD-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(15)6-8-14-9-7-11-4-2-3-5-12(11)13(14)16/h2-3,7,9,11-12H,4-6,8H2,1H3/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one?
(4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one has a molecular weight of 219.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-(3-oxobutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 135015255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).