azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone

C25H28N2O4 — CID 2330143

IUPACazepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C25H28N2O4/c1-29-22-14-17(15-23(30-2)24(22)31-3)21-16-19(18-10-6-7-11-20(18)26-21)25(28)27-12-8-4-5-9-13-27/h6-7,10-11,14-16H,4-5,8-9,12-13H2,1-3H3
InChIKeyWOWUNFMZYGWYLN-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.94
Rot. Bonds5

About azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone

azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone (PubChem CID 2330143) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
PubChem CID2330143
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Nameazepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C25H28N2O4/c1-29-22-14-17(15-23(30-2)24(22)31-3)21-16-19(18-10-6-7-11-20(18)26-21)25(28)27-12-8-4-5-9-13-27/h6-7,10-11,14-16H,4-5,8-9,12-13H2,1-3H3
InChIKeyWOWUNFMZYGWYLN-UHFFFAOYSA-N
XLogP4.94
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone 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 azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone (CID 2330143) is azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone is COc1cc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone?
The InChIKey is WOWUNFMZYGWYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-29-22-14-17(15-23(30-2)24(22)31-3)21-16-19(18-10-6-7-11-20(18)26-21)25(28)27-12-8-4-5-9-13-27/h6-7,10-11,14-16H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone?
azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone has a molecular weight of 420.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 2330143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).