1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide

C29H28ClN3O3 — CID 177373997

IUPAC1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide
SMILESCc1ccc2c(=O)c(C(=O)N[C@@H](C)c3ccccc3)cn(CC(=O)NCCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C29H28ClN3O3/c1-19-8-13-24-26(16-19)33(18-27(34)31-15-14-21-9-11-23(30)12-10-21)17-25(28(24)35)29(36)32-20(2)22-6-4-3-5-7-22/h3-13,16-17,20H,14-15,18H2,1-2H3,(H,31,34)(H,32,36)/t20-/m0/s1
InChIKeyPSKZZTKLFRTOBO-FQEVSTJZSA-N
MW502.01 g/mol
LogP4.81
Rot. Bonds8

About 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide

1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide (PubChem CID 177373997) has the molecular formula C29H28ClN3O3 and a molecular weight of 502.01 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide
PubChem CID177373997
Molecular FormulaC29H28ClN3O3
Molecular Weight502.01 g/mol
Exact Mass501.18
IUPAC Name1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide
SMILESCc1ccc2c(=O)c(C(=O)N[C@@H](C)c3ccccc3)cn(CC(=O)NCCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C29H28ClN3O3/c1-19-8-13-24-26(16-19)33(18-27(34)31-15-14-21-9-11-23(30)12-10-21)17-25(28(24)35)29(36)32-20(2)22-6-4-3-5-7-22/h3-13,16-17,20H,14-15,18H2,1-2H3,(H,31,34)(H,32,36)/t20-/m0/s1
InChIKeyPSKZZTKLFRTOBO-FQEVSTJZSA-N
XLogP4.81
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.01
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide with MolForge

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Related Compounds

N-(2-aminopropyl)-1-benzyl-7-chloro-4-oxoquinoline-3-carboxamide
CID 86763176
4-oxo-1-pentyl-N-[(1R)-1-phenylethyl]-7-pyrrolidin-1-ylquinoline-3-carboxamide
CID 25033665
N-[2-(4-chlorophenyl)ethyl]-2-(6-methylindazol-1-yl)acetamide
CID 22509911
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949000
2-(6-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 55733123
1-ethyl-6-methoxy-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide
CID 30132817
2-fluoro-4-methyl-N-(1-phenylethyl)benzamide
CID 79770350
2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(2-phenylethyl)acetamide
CID 16957045
5-[2-(4-chlorophenyl)ethylamino]-N-(1-phenylethyl)pyridine-3-carboxamide
CID 109232774
2-(5-chloro-3-phenylindazol-1-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
CID 20877332
2-(3-butanoylindol-1-yl)-N-(2-phenylethyl)acetamide
CID 4655442
6-ethoxy-1-methyl-4-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide
CID 30133856

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide (CID 177373997) is 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide is Cc1ccc2c(=O)c(C(=O)N[C@@H](C)c3ccccc3)cn(CC(=O)NCCc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide?
The InChIKey is PSKZZTKLFRTOBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28ClN3O3/c1-19-8-13-24-26(16-19)33(18-27(34)31-15-14-21-9-11-23(30)12-10-21)17-25(28(24)35)29(36)32-20(2)22-6-4-3-5-7-22/h3-13,16-17,20H,14-15,18H2,1-2H3,(H,31,34)(H,32,36)/t20-/m0/s1.
What are the key properties of 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide?
1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide has a molecular weight of 502.01 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-7-methyl-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide is sourced from PubChem (CID 177373997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).