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

C26H25ClN2O3 — CID 118719874

IUPACmethyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(Cl)cc2)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C26H25ClN2O3/c1-16-13-24(28-22-10-8-21(27)9-11-22)23-15-19(7-12-25(23)29(16)17(2)30)18-5-4-6-20(14-18)26(31)32-3/h4-12,14-16,24,28H,13H2,1-3H3/t16-,24+/m0/s1
InChIKeyKQMNYLGXKJUKRF-UPCLLVRISA-N
MW448.95 g/mol
LogP6.09
Rot. Bonds4

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

methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate (PubChem CID 118719874) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
PubChem CID118719874
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Namemethyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(Cl)cc2)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C26H25ClN2O3/c1-16-13-24(28-22-10-8-21(27)9-11-22)23-15-19(7-12-25(23)29(16)17(2)30)18-5-4-6-20(14-18)26(31)32-3/h4-12,14-16,24,28H,13H2,1-3H3/t16-,24+/m0/s1
InChIKeyKQMNYLGXKJUKRF-UPCLLVRISA-N
XLogP6.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The IUPAC name of methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate (CID 118719874) is methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The canonical SMILES for methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate is COC(=O)c1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(Cl)cc2)C[C@H](C)N3C(C)=O)c1.
What is the InChIKey of methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The InChIKey is KQMNYLGXKJUKRF-UPCLLVRISA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-16-13-24(28-22-10-8-21(27)9-11-22)23-15-19(7-12-25(23)29(16)17(2)30)18-5-4-6-20(14-18)26(31)32-3/h4-12,14-16,24,28H,13H2,1-3H3/t16-,24+/m0/s1.
What are the key properties of methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate has a molecular weight of 448.95 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate is sourced from PubChem (CID 118719874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).