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

C15H27NO — CID 106801203

IUPAC6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one
SMILESCCC(=O)CCCN1CCC2CCCCC2C1
InChIInChI=1S/C15H27NO/c1-2-15(17)8-5-10-16-11-9-13-6-3-4-7-14(13)12-16/h13-14H,2-12H2,1H3
InChIKeyIAMKFTIXFCQGSQ-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.26
Rot. Bonds5

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

6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one (PubChem CID 106801203) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one.

Molecular Properties

Compound Name6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one
PubChem CID106801203
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one
SMILESCCC(=O)CCCN1CCC2CCCCC2C1
InChIInChI=1S/C15H27NO/c1-2-15(17)8-5-10-16-11-9-13-6-3-4-7-14(13)12-16/h13-14H,2-12H2,1H3
InChIKeyIAMKFTIXFCQGSQ-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one with MolForge

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Related Compounds

6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)hexan-3-one
CID 106801549
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one
CID 143073916
5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one
CID 143073847
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
6-(3-aminopyrrolidin-1-yl)hexan-3-one
CID 106801405
2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58878293
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
CID 60841189
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one
CID 106801610
6-piperidin-1-ylhexan-3-one;hydrochloride
CID 175565932
5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide
CID 143073846
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;dimethoxysilane
CID 173320072
6-(3,5-dimethylpiperidin-1-yl)hexan-3-one
CID 106801147

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one?
The IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one (CID 106801203) is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one.
What is the SMILES notation for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one?
The canonical SMILES for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one is CCC(=O)CCCN1CCC2CCCCC2C1.
What is the InChIKey of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one?
The InChIKey is IAMKFTIXFCQGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-2-15(17)8-5-10-16-11-9-13-6-3-4-7-14(13)12-16/h13-14H,2-12H2,1H3.
What are the key properties of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one?
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one has a molecular weight of 237.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one is sourced from PubChem (CID 106801203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).