benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C22H26BrNO3 — CID 132589238

IUPACbenzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cc2c(cc1Br)CCC(CC(C)C)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H26BrNO3/c1-15(2)11-18-10-9-17-12-19(23)21(26-3)13-20(17)24(18)22(25)27-14-16-7-5-4-6-8-16/h4-8,12-13,15,18H,9-11,14H2,1-3H3
InChIKeyMOCQJWAPHKZOLW-UHFFFAOYSA-N
MW432.36 g/mol
LogP5.96
Rot. Bonds5

About benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589238) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589238
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Namebenzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cc2c(cc1Br)CCC(CC(C)C)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H26BrNO3/c1-15(2)11-18-10-9-17-12-19(23)21(26-3)13-20(17)24(18)22(25)27-14-16-7-5-4-6-8-16/h4-8,12-13,15,18H,9-11,14H2,1-3H3
InChIKeyMOCQJWAPHKZOLW-UHFFFAOYSA-N
XLogP5.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate 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

benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590117
benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590252
benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589235
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041
benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589380
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
benzyl 7-bromo-6-fluoro-2-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590308
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589359
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302
benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589553

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589238) is benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate is COc1cc2c(cc1Br)CCC(CC(C)C)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is MOCQJWAPHKZOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO3/c1-15(2)11-18-10-9-17-12-19(23)21(26-3)13-20(17)24(18)22(25)27-14-16-7-5-4-6-8-16/h4-8,12-13,15,18H,9-11,14H2,1-3H3.
What are the key properties of benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 432.36 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).