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

C26H39NO — CID 91289948

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one
SMILESO=C(CC1CCCC(Cc2ccccc2)CC1)CN1CCC2CCCCC2C1
InChIInChI=1S/C26H39NO/c28-26(20-27-16-15-24-11-4-5-12-25(24)19-27)18-23-10-6-9-22(13-14-23)17-21-7-2-1-3-8-21/h1-3,7-8,22-25H,4-6,9-20H2
InChIKeyNELRJLBGGVDLEK-UHFFFAOYSA-N
MW381.60 g/mol
LogP5.90
Rot. Bonds6

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

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one (PubChem CID 91289948) has the molecular formula C26H39NO and a molecular weight of 381.60 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one
PubChem CID91289948
Molecular FormulaC26H39NO
Molecular Weight381.60 g/mol
Exact Mass381.30
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one
SMILESO=C(CC1CCCC(Cc2ccccc2)CC1)CN1CCC2CCCCC2C1
InChIInChI=1S/C26H39NO/c28-26(20-27-16-15-24-11-4-5-12-25(24)19-27)18-23-10-6-9-22(13-14-23)17-21-7-2-1-3-8-21/h1-3,7-8,22-25H,4-6,9-20H2
InChIKeyNELRJLBGGVDLEK-UHFFFAOYSA-N
XLogP5.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one (CID 91289948) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one is O=C(CC1CCCC(Cc2ccccc2)CC1)CN1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one?
The InChIKey is NELRJLBGGVDLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO/c28-26(20-27-16-15-24-11-4-5-12-25(24)19-27)18-23-10-6-9-22(13-14-23)17-21-7-2-1-3-8-21/h1-3,7-8,22-25H,4-6,9-20H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one has a molecular weight of 381.60 g/mol, XLogP of 5.90, 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)-3-(4-benzylcycloheptyl)propan-2-one is sourced from PubChem (CID 91289948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).