1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone

C21H29NO2 — CID 90798612

IUPAC1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCc1cc2c(cc1O)C(CC(=O)C1CCCCCC1)=NC(C)(C)C2
InChIInChI=1S/C21H29NO2/c1-14-10-16-13-21(2,3)22-18(17(16)11-19(14)23)12-20(24)15-8-6-4-5-7-9-15/h10-11,15,23H,4-9,12-13H2,1-3H3
InChIKeyKLDDYKWTPNQDNQ-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.75
Rot. Bonds3

About 1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone

1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 90798612) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID90798612
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCc1cc2c(cc1O)C(CC(=O)C1CCCCCC1)=NC(C)(C)C2
InChIInChI=1S/C21H29NO2/c1-14-10-16-13-21(2,3)22-18(17(16)11-19(14)23)12-20(24)15-8-6-4-5-7-9-15/h10-11,15,23H,4-9,12-13H2,1-3H3
InChIKeyKLDDYKWTPNQDNQ-UHFFFAOYSA-N
XLogP4.75
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone 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-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone (CID 90798612) is 1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone is Cc1cc2c(cc1O)C(CC(=O)C1CCCCCC1)=NC(C)(C)C2.
What is the InChIKey of 1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is KLDDYKWTPNQDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-14-10-16-13-21(2,3)22-18(17(16)11-19(14)23)12-20(24)15-8-6-4-5-7-9-15/h10-11,15,23H,4-9,12-13H2,1-3H3.
What are the key properties of 1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone?
1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 327.47 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 90798612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).