(3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one

C12H19NO2 — CID 10822305

IUPAC(3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one
SMILESCN1C(=O)[C@@]2(C)CCCC=C2C[C@H]1CO
InChIInChI=1S/C12H19NO2/c1-12-6-4-3-5-9(12)7-10(8-14)13(2)11(12)15/h5,10,14H,3-4,6-8H2,1-2H3/t10-,12-/m0/s1
InChIKeyOLOPNRMYCLIUBY-JQWIXIFHSA-N
MW209.29 g/mol
LogP1.33
Rot. Bonds1

About (3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one

(3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one (PubChem CID 10822305) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one.

Molecular Properties

Compound Name(3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one
PubChem CID10822305
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one
SMILESCN1C(=O)[C@@]2(C)CCCC=C2C[C@H]1CO
InChIInChI=1S/C12H19NO2/c1-12-6-4-3-5-9(12)7-10(8-14)13(2)11(12)15/h5,10,14H,3-4,6-8H2,1-2H3/t10-,12-/m0/s1
InChIKeyOLOPNRMYCLIUBY-JQWIXIFHSA-N
XLogP1.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.33
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 (3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one?
The IUPAC name of (3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one (CID 10822305) is (3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one.
What is the SMILES notation for (3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one?
The canonical SMILES for (3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one is CN1C(=O)[C@@]2(C)CCCC=C2C[C@H]1CO.
What is the InChIKey of (3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one?
The InChIKey is OLOPNRMYCLIUBY-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H19NO2/c1-12-6-4-3-5-9(12)7-10(8-14)13(2)11(12)15/h5,10,14H,3-4,6-8H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one?
(3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one has a molecular weight of 209.29 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-(hydroxymethyl)-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one is sourced from PubChem (CID 10822305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).