[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate

C33H27ClN2O4 — CID 2395762

IUPAC[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C33H27ClN2O4/c1-20-16-17-28(39-3)27(18-20)36-32(37)31(22-10-5-4-6-11-22)40-33(38)29-21(2)30(23-12-9-13-24(34)19-23)35-26-15-8-7-14-25(26)29/h4-19,31H,1-3H3,(H,36,37)/t31-/m1/s1
InChIKeyJTSVLOXVKZISAM-WJOKGBTCSA-N
MW551.04 g/mol
LogP7.72
Rot. Bonds7

About [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate

[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (PubChem CID 2395762) has the molecular formula C33H27ClN2O4 and a molecular weight of 551.04 g/mol. Its IUPAC name is [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
PubChem CID2395762
Molecular FormulaC33H27ClN2O4
Molecular Weight551.04 g/mol
Exact Mass550.17
IUPAC Name[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C33H27ClN2O4/c1-20-16-17-28(39-3)27(18-20)36-32(37)31(22-10-5-4-6-11-22)40-33(38)29-21(2)30(23-12-9-13-24(34)19-23)35-26-15-8-7-14-25(26)29/h4-19,31H,1-3H3,(H,36,37)/t31-/m1/s1
InChIKeyJTSVLOXVKZISAM-WJOKGBTCSA-N
XLogP7.72
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate with MolForge

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 3600454
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23794735
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate
CID 42978003
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 55393089
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 4803801
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970
[2-(benzhydrylamino)-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2366069
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1H-indazole-3-carboxylate
CID 7649472
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502430
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-4-methylbenzoate
CID 42966348
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methylbenzoyl)benzoate
CID 3518860

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The IUPAC name of [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (CID 2395762) is [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The canonical SMILES for [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12)c1ccccc1.
What is the InChIKey of [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The InChIKey is JTSVLOXVKZISAM-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H27ClN2O4/c1-20-16-17-28(39-3)27(18-20)36-32(37)31(22-10-5-4-6-11-22)40-33(38)29-21(2)30(23-12-9-13-24(34)19-23)35-26-15-8-7-14-25(26)29/h4-19,31H,1-3H3,(H,36,37)/t31-/m1/s1.
What are the key properties of [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate has a molecular weight of 551.04 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 2395762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).