methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate

C20H22BrNO2 — CID 70496690

IUPACmethyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)CC(c1cc(Br)ccc1C)N2
InChIInChI=1S/C20H22BrNO2/c1-12-5-7-14(21)10-15(12)18-11-20(2,3)16-9-13(19(23)24-4)6-8-17(16)22-18/h5-10,18,22H,11H2,1-4H3
InChIKeyWAMPVHUEFPXXLC-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.38
Rot. Bonds2

About methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate

methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate (PubChem CID 70496690) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
PubChem CID70496690
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Namemethyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)CC(c1cc(Br)ccc1C)N2
InChIInChI=1S/C20H22BrNO2/c1-12-5-7-14(21)10-15(12)18-11-20(2,3)16-9-13(19(23)24-4)6-8-17(16)22-18/h5-10,18,22H,11H2,1-4H3
InChIKeyWAMPVHUEFPXXLC-UHFFFAOYSA-N
XLogP5.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-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

methyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
CID 70495304
methyl 2-(2,4-difluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopropane]-6-carboxylate
CID 71742422
methyl 4-methyl-3-pyrrolidin-2-ylbenzoate
CID 57440534
2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
CID 66587554
ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
CID 70497821
methyl 4-[(3aR,4S,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7237228
methyl (1R,9S)-10-(4-bromo-2-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168256
tert-butyl N-(6-bromo-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130067133
methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441305
methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate
CID 68658424
(2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
CID 124559702
2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
CID 70497024

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate (CID 70496690) is methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate is COC(=O)c1ccc2c(c1)C(C)(C)CC(c1cc(Br)ccc1C)N2.
What is the InChIKey of methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is WAMPVHUEFPXXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-12-5-7-14(21)10-15(12)18-11-20(2,3)16-9-13(19(23)24-4)6-8-17(16)22-18/h5-10,18,22H,11H2,1-4H3.
What are the key properties of methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate?
methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 388.31 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 70496690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).