1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one

C10H17NO — CID 163388924

IUPAC1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one
SMILESCC1NCCC2C(=O)CCCC12
InChIInChI=1S/C10H17NO/c1-7-8-3-2-4-10(12)9(8)5-6-11-7/h7-9,11H,2-6H2,1H3
InChIKeyICNXLQXOPBMXHD-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.35
Rot. Bonds

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

1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one (PubChem CID 163388924) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one.

Molecular Properties

Compound Name1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one
PubChem CID163388924
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one
SMILESCC1NCCC2C(=O)CCCC12
InChIInChI=1S/C10H17NO/c1-7-8-3-2-4-10(12)9(8)5-6-11-7/h7-9,11H,2-6H2,1H3
InChIKeyICNXLQXOPBMXHD-UHFFFAOYSA-N
XLogP1.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
(2R)-2-[(2S)-pyrrolidin-2-yl]cyclopentan-1-one
CID 97048991
(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one
CID 70494313
2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
CID 101057630
16-methyltetracyclo[9.8.0.02,8.012,17]nonadecane-7,15-dione
CID 175059338
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride
CID 146155403
(3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 59108062
methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate
CID 22298152
(2S)-2-[(1S,2R)-2-hydroxycyclohexyl]cyclohexan-1-one
CID 11830360

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one?
The IUPAC name of 1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one (CID 163388924) is 1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one.
What is the SMILES notation for 1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one?
The canonical SMILES for 1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one is CC1NCCC2C(=O)CCCC12.
What is the InChIKey of 1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one?
The InChIKey is ICNXLQXOPBMXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-7-8-3-2-4-10(12)9(8)5-6-11-7/h7-9,11H,2-6H2,1H3.
What are the key properties of 1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one?
1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one has a molecular weight of 167.25 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one is sourced from PubChem (CID 163388924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).