(4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one

C12H19NO2 — CID 134918072

IUPAC(4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one
SMILESO=C1C[C@@H]2CC=CC[C@H]2CN1CCCO
InChIInChI=1S/C12H19NO2/c14-7-3-6-13-9-11-5-2-1-4-10(11)8-12(13)15/h1-2,10-11,14H,3-9H2/t10-,11-/m0/s1
InChIKeyGUYPVGBHUQUCGM-QWRGUYRKSA-N
MW209.29 g/mol
LogP1.18
Rot. Bonds3

About (4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one

(4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one (PubChem CID 134918072) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one.

Molecular Properties

Compound Name(4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one
PubChem CID134918072
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one
SMILESO=C1C[C@@H]2CC=CC[C@H]2CN1CCCO
InChIInChI=1S/C12H19NO2/c14-7-3-6-13-9-11-5-2-1-4-10(11)8-12(13)15/h1-2,10-11,14H,3-9H2/t10-,11-/m0/s1
InChIKeyGUYPVGBHUQUCGM-QWRGUYRKSA-N
XLogP1.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.18
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-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one?
The IUPAC name of (4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one (CID 134918072) is (4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one.
What is the SMILES notation for (4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one?
The canonical SMILES for (4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one is O=C1C[C@@H]2CC=CC[C@H]2CN1CCCO.
What is the InChIKey of (4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one?
The InChIKey is GUYPVGBHUQUCGM-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H19NO2/c14-7-3-6-13-9-11-5-2-1-4-10(11)8-12(13)15/h1-2,10-11,14H,3-9H2/t10-,11-/m0/s1.
What are the key properties of (4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one?
(4aS,8aR)-2-(3-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one has a molecular weight of 209.29 g/mol, XLogP of 1.18, 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-hydroxypropyl)-1,4,4a,5,8,8a-hexahydroisoquinolin-3-one is sourced from PubChem (CID 134918072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).