5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one

C10H17NO2 — CID 130136419

IUPAC5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2C(CO)CCCC12
InChIInChI=1S/C10H17NO2/c12-6-7-2-1-3-9-8(7)4-5-11-10(9)13/h7-9,12H,1-6H2,(H,11,13)
InChIKeyWCNZJGAFELEEGM-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.53
Rot. Bonds1

About 5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one

5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one (PubChem CID 130136419) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
PubChem CID130136419
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2C(CO)CCCC12
InChIInChI=1S/C10H17NO2/c12-6-7-2-1-3-9-8(7)4-5-11-10(9)13/h7-9,12H,1-6H2,(H,11,13)
InChIKeyWCNZJGAFELEEGM-UHFFFAOYSA-N
XLogP0.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
CID 130136263
3-cyclobutylpyrrolidin-2-one
CID 105428038
2-[2-(hydroxymethyl)cyclopentyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 106364689
(3R)-3-hydroxypyrrolidin-2-one
CID 641547
2-[2-(hydroxymethyl)cyclopentyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 106364697
(1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one
CID 13213099
3-cyclohex-2-en-1-ylazepan-2-one
CID 114620899
(5R,6S)-5-hydroxy-6-(hydroxymethyl)azocan-2-one
CID 131201474
2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 126837540
(1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one
CID 102285247
(3S)-3-cyclohexylpiperidin-2-one
CID 124514859
2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 167284172

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
The IUPAC name of 5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one (CID 130136419) is 5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one is O=C1NCCC2C(CO)CCCC12.
What is the InChIKey of 5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
The InChIKey is WCNZJGAFELEEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c12-6-7-2-1-3-9-8(7)4-5-11-10(9)13/h7-9,12H,1-6H2,(H,11,13).
What are the key properties of 5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 130136419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).