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

C22H32N2O — CID 91304403

IUPAC1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone
SMILESCNc1cc2c(cc1C)CC(C)(C)N=C2CC(=O)C1CCCCCC1
InChIInChI=1S/C22H32N2O/c1-15-11-17-14-22(2,3)24-20(18(17)12-19(15)23-4)13-21(25)16-9-7-5-6-8-10-16/h11-12,16,23H,5-10,13-14H2,1-4H3
InChIKeyFHIRQUMSVGYBOM-UHFFFAOYSA-N
MW340.51 g/mol
LogP5.09
Rot. Bonds4

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

1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone (PubChem CID 91304403) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone
PubChem CID91304403
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone
SMILESCNc1cc2c(cc1C)CC(C)(C)N=C2CC(=O)C1CCCCCC1
InChIInChI=1S/C22H32N2O/c1-15-11-17-14-22(2,3)24-20(18(17)12-19(15)23-4)13-21(25)16-9-7-5-6-8-10-16/h11-12,16,23H,5-10,13-14H2,1-4H3
InChIKeyFHIRQUMSVGYBOM-UHFFFAOYSA-N
XLogP5.09
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-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-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone?
The IUPAC name of 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone (CID 91304403) is 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone is CNc1cc2c(cc1C)CC(C)(C)N=C2CC(=O)C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone?
The InChIKey is FHIRQUMSVGYBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-15-11-17-14-22(2,3)24-20(18(17)12-19(15)23-4)13-21(25)16-9-7-5-6-8-10-16/h11-12,16,23H,5-10,13-14H2,1-4H3.
What are the key properties of 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone?
1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone has a molecular weight of 340.51 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 91304403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).