methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate

C28H29N3O4 — CID 135124566

IUPACmethyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)c1
InChIInChI=1S/C28H29N3O4/c1-17-13-26(30-24-10-6-8-22(15-24)28(34)35-4)25-16-21(11-12-27(25)31(17)19(3)33)20-7-5-9-23(14-20)29-18(2)32/h5-12,14-17,26,30H,13H2,1-4H3,(H,29,32)/t17-,26+/m0/s1
InChIKeySPDOZZMBCZYUKI-MRDQGFSESA-N
MW471.56 g/mol
LogP5.40
Rot. Bonds5

About methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate

methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate (PubChem CID 135124566) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate
PubChem CID135124566
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Namemethyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)c1
InChIInChI=1S/C28H29N3O4/c1-17-13-26(30-24-10-6-8-22(15-24)28(34)35-4)25-16-21(11-12-27(25)31(17)19(3)33)20-7-5-9-23(14-20)29-18(2)32/h5-12,14-17,26,30H,13H2,1-4H3,(H,29,32)/t17-,26+/m0/s1
InChIKeySPDOZZMBCZYUKI-MRDQGFSESA-N
XLogP5.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate 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-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135141487
N-[3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135125424
N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135141890
N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 153457465
methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 70309575
N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135125526
1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 157399598
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135142210
propan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141810
N-[3-[(2S,4R)-1-acetyl-4-(4-ethynyl-3,5-difluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-(4-ethynyl-3-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-(4-ethynyl-3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[4-ethynyl-3-(trifluoromethyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 158537190
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52933251

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate (CID 135124566) is methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate is COC(=O)c1cccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)c1.
What is the InChIKey of methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate?
The InChIKey is SPDOZZMBCZYUKI-MRDQGFSESA-N. The full InChI is InChI=1S/C28H29N3O4/c1-17-13-26(30-24-10-6-8-22(15-24)28(34)35-4)25-16-21(11-12-27(25)31(17)19(3)33)20-7-5-9-23(14-20)29-18(2)32/h5-12,14-17,26,30H,13H2,1-4H3,(H,29,32)/t17-,26+/m0/s1.
What are the key properties of methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate?
methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate has a molecular weight of 471.56 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 135124566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).