1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one

C25H28BrNO5 — CID 19039881

IUPAC1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one
SMILESCCCCC(=O)c1c(CBr)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H28BrNO5/c1-6-7-8-19(28)25-18(14-26)27-17-13-23(32-5)22(31-4)12-16(17)24(25)15-9-10-20(29-2)21(11-15)30-3/h9-13H,6-8,14H2,1-5H3
InChIKeyNBWLKXGZWNCFAT-UHFFFAOYSA-N
MW502.41 g/mol
LogP6.20
Rot. Bonds10

About 1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one

1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one (PubChem CID 19039881) has the molecular formula C25H28BrNO5 and a molecular weight of 502.41 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one
PubChem CID19039881
Molecular FormulaC25H28BrNO5
Molecular Weight502.41 g/mol
Exact Mass501.12
IUPAC Name1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one
SMILESCCCCC(=O)c1c(CBr)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H28BrNO5/c1-6-7-8-19(28)25-18(14-26)27-17-13-23(32-5)22(31-4)12-16(17)24(25)15-9-10-20(29-2)21(11-15)30-3/h9-13H,6-8,14H2,1-5H3
InChIKeyNBWLKXGZWNCFAT-UHFFFAOYSA-N
XLogP6.20
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

4-(3,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxyquinoline-3-carboxylic acid
CID 22097630
ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate
CID 11799673
butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate
CID 22097656
[4-(3,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxyquinolin-3-yl]methanol
CID 22097659
ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate
CID 10719290
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate
CID 22097591
ethyl 4-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline-3-carboxylate
CID 135430367
methyl 2-[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]acetate
CID 21224072
[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate
CID 23214025
ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-methylquinoline-3-carboxylate;N-ethylethanamine
CID 19032350
ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)quinoline-3-carboxylate
CID 19032367

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one?
The IUPAC name of 1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one (CID 19039881) is 1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one is CCCCC(=O)c1c(CBr)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one?
The InChIKey is NBWLKXGZWNCFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO5/c1-6-7-8-19(28)25-18(14-26)27-17-13-23(32-5)22(31-4)12-16(17)24(25)15-9-10-20(29-2)21(11-15)30-3/h9-13H,6-8,14H2,1-5H3.
What are the key properties of 1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one?
1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one has a molecular weight of 502.41 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one is sourced from PubChem (CID 19039881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).