4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid

C32H36ClN3O4 — CID 11671312

IUPAC4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(N(C)CCC(C)(C)C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C32H36ClN3O4/c1-21-20-29(36(22(2)37)26-16-12-24(33)13-17-26)27-8-6-7-9-28(27)35(21)30(38)23-10-14-25(15-11-23)34(5)19-18-32(3,4)31(39)40/h6-17,21,29H,18-20H2,1-5H3,(H,39,40)/t21-,29+/m0/s1
InChIKeyHEFMYKFHMLAOGT-KCWXNJEJSA-N
MW562.11 g/mol
LogP6.81
Rot. Bonds8

About 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid

4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid (PubChem CID 11671312) has the molecular formula C32H36ClN3O4 and a molecular weight of 562.11 g/mol. Its IUPAC name is 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid
PubChem CID11671312
Molecular FormulaC32H36ClN3O4
Molecular Weight562.11 g/mol
Exact Mass561.24
IUPAC Name4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(N(C)CCC(C)(C)C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C32H36ClN3O4/c1-21-20-29(36(22(2)37)26-16-12-24(33)13-17-26)27-8-6-7-9-28(27)35(21)30(38)23-10-14-25(15-11-23)34(5)19-18-32(3,4)31(39)40/h6-17,21,29H,18-20H2,1-5H3,(H,39,40)/t21-,29+/m0/s1
InChIKeyHEFMYKFHMLAOGT-KCWXNJEJSA-N
XLogP6.81
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid 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

N-(4-chlorophenyl)-N-[1-(4-iodobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 76613782
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 58859825
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 68926318
N-[1-[4-(3-aminopropoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 68921537
N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68921766
N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68924149
N-[1-(3,4-difluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 58859677
3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid
CID 68921381
N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 69427096
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68921611
N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 58860007
N-[(2S,4R)-1-benzoyl-7-chloro-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 69428809

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid (CID 11671312) is 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid is CC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(N(C)CCC(C)(C)C(=O)O)cc2)c2ccccc21.
What is the InChIKey of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid?
The InChIKey is HEFMYKFHMLAOGT-KCWXNJEJSA-N. The full InChI is InChI=1S/C32H36ClN3O4/c1-21-20-29(36(22(2)37)26-16-12-24(33)13-17-26)27-8-6-7-9-28(27)35(21)30(38)23-10-14-25(15-11-23)34(5)19-18-32(3,4)31(39)40/h6-17,21,29H,18-20H2,1-5H3,(H,39,40)/t21-,29+/m0/s1.
What are the key properties of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid?
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid has a molecular weight of 562.11 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 11671312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).