2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone

C21H30N2O — CID 69213010

IUPAC2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
SMILESCc1cc2c(cc1N)C(=CC(=O)C1CCCCCC1)NC(C)(C)C2
InChIInChI=1S/C21H30N2O/c1-14-10-16-13-21(2,3)23-19(17(16)11-18(14)22)12-20(24)15-8-6-4-5-7-9-15/h10-12,15,23H,4-9,13,22H2,1-3H3
InChIKeyRUYXDXOVRDWHQK-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.38
Rot. Bonds2

About 2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone

2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone (PubChem CID 69213010) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone.

Molecular Properties

Compound Name2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
PubChem CID69213010
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
SMILESCc1cc2c(cc1N)C(=CC(=O)C1CCCCCC1)NC(C)(C)C2
InChIInChI=1S/C21H30N2O/c1-14-10-16-13-21(2,3)23-19(17(16)11-18(14)22)12-20(24)15-8-6-4-5-7-9-15/h10-12,15,23H,4-9,13,22H2,1-3H3
InChIKeyRUYXDXOVRDWHQK-UHFFFAOYSA-N
XLogP4.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone 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 2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone?
The IUPAC name of 2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone (CID 69213010) is 2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone.
What is the SMILES notation for 2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone?
The canonical SMILES for 2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone is Cc1cc2c(cc1N)C(=CC(=O)C1CCCCCC1)NC(C)(C)C2.
What is the InChIKey of 2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone?
The InChIKey is RUYXDXOVRDWHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-14-10-16-13-21(2,3)23-19(17(16)11-18(14)22)12-20(24)15-8-6-4-5-7-9-15/h10-12,15,23H,4-9,13,22H2,1-3H3.
What are the key properties of 2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone?
2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone has a molecular weight of 326.48 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone is sourced from PubChem (CID 69213010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).