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

C14H21NO2 — CID 135040518

IUPAC(4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one
SMILESCC(C)(O)CCN1C=C[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C14H21NO2/c1-14(2,17)8-10-15-9-7-11-5-3-4-6-12(11)13(15)16/h3-4,7,9,11-12,17H,5-6,8,10H2,1-2H3/t11-,12+/m0/s1
InChIKeyPVNLPVSVINFREI-NWDGAFQWSA-N
MW235.33 g/mol
LogP2.09
Rot. Bonds3

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

(4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one (PubChem CID 135040518) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one
PubChem CID135040518
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one
SMILESCC(C)(O)CCN1C=C[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C14H21NO2/c1-14(2,17)8-10-15-9-7-11-5-3-4-6-12(11)13(15)16/h3-4,7,9,11-12,17H,5-6,8,10H2,1-2H3/t11-,12+/m0/s1
InChIKeyPVNLPVSVINFREI-NWDGAFQWSA-N
XLogP2.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one?
The IUPAC name of (4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one (CID 135040518) is (4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one.
What is the SMILES notation for (4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one?
The canonical SMILES for (4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one is CC(C)(O)CCN1C=C[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one?
The InChIKey is PVNLPVSVINFREI-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(2,17)8-10-15-9-7-11-5-3-4-6-12(11)13(15)16/h3-4,7,9,11-12,17H,5-6,8,10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one?
(4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 135040518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).