1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide

C35H33N3O4 — CID 122224567

IUPAC1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide
SMILESCOc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c(NC(=O)CCc4ccccc4)cccc32)cc1
InChIInChI=1S/C35H33N3O4/c1-42-28-18-15-27(16-19-28)24-38-32-14-8-13-31(37-33(39)20-17-25-9-4-2-5-10-25)29(32)23-30(35(38)41)34(40)36-22-21-26-11-6-3-7-12-26/h2-16,18-19,23H,17,20-22,24H2,1H3,(H,36,40)(H,37,39)
InChIKeyXQZNHRWYZUVKGP-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.60
Rot. Bonds11

About 1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide

1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide (PubChem CID 122224567) has the molecular formula C35H33N3O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide
PubChem CID122224567
Molecular FormulaC35H33N3O4
Molecular Weight559.67 g/mol
Exact Mass559.25
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide
SMILESCOc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c(NC(=O)CCc4ccccc4)cccc32)cc1
InChIInChI=1S/C35H33N3O4/c1-42-28-18-15-27(16-19-28)24-38-32-14-8-13-31(37-33(39)20-17-25-9-4-2-5-10-25)29(32)23-30(35(38)41)34(40)36-22-21-26-11-6-3-7-12-26/h2-16,18-19,23H,17,20-22,24H2,1H3,(H,36,40)(H,37,39)
InChIKeyXQZNHRWYZUVKGP-UHFFFAOYSA-N
XLogP5.60
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide (CID 122224567) is 1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide is COc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c(NC(=O)CCc4ccccc4)cccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide?
The InChIKey is XQZNHRWYZUVKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O4/c1-42-28-18-15-27(16-19-28)24-38-32-14-8-13-31(37-33(39)20-17-25-9-4-2-5-10-25)29(32)23-30(35(38)41)34(40)36-22-21-26-11-6-3-7-12-26/h2-16,18-19,23H,17,20-22,24H2,1H3,(H,36,40)(H,37,39).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide?
1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide is sourced from PubChem (CID 122224567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).