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

C21H29NO2 — CID 159313344

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC2CCCCC2C1)Cc1ccccc1
InChIInChI=1S/C21H29NO2/c23-20(15-17-7-2-1-3-8-17)11-6-12-21(24)22-14-13-18-9-4-5-10-19(18)16-22/h1-3,7-8,18-19H,4-6,9-16H2
InChIKeyLCVCLQYAQOXULK-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.01
Rot. Bonds6

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

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione (PubChem CID 159313344) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione
PubChem CID159313344
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC2CCCCC2C1)Cc1ccccc1
InChIInChI=1S/C21H29NO2/c23-20(15-17-7-2-1-3-8-17)11-6-12-21(24)22-14-13-18-9-4-5-10-19(18)16-22/h1-3,7-8,18-19H,4-6,9-16H2
InChIKeyLCVCLQYAQOXULK-UHFFFAOYSA-N
XLogP4.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione
CID 153011758
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 95568172
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
CID 43620227
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8803181
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
CID 67757796
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone
CID 43620094
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 9108423
1-(3-cyclohexylpyrrolidin-1-yl)-2-(N-methylanilino)ethanone
CID 154783657
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea
CID 87154026
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide
CID 66802286

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione (CID 159313344) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione is O=C(CCCC(=O)N1CCC2CCCCC2C1)Cc1ccccc1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione?
The InChIKey is LCVCLQYAQOXULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c23-20(15-17-7-2-1-3-8-17)11-6-12-21(24)22-14-13-18-9-4-5-10-19(18)16-22/h1-3,7-8,18-19H,4-6,9-16H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione has a molecular weight of 327.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione is sourced from PubChem (CID 159313344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).