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

C36H35N3O4 — CID 122224570

IUPAC1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide
SMILESCOc1ccc(Cn2c(=O)c(C(=O)NCCCc3ccccc3)cc3c(NC(=O)CCc4ccccc4)cccc32)cc1
InChIInChI=1S/C36H35N3O4/c1-43-29-20-17-28(18-21-29)25-39-33-16-8-15-32(38-34(40)22-19-27-12-6-3-7-13-27)30(33)24-31(36(39)42)35(41)37-23-9-14-26-10-4-2-5-11-26/h2-8,10-13,15-18,20-21,24H,9,14,19,22-23,25H2,1H3,(H,37,41)(H,38,40)
InChIKeyDKQLXITYHXHCFK-UHFFFAOYSA-N
MW573.69 g/mol
LogP5.99
Rot. Bonds12

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

1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide (PubChem CID 122224570) has the molecular formula C36H35N3O4 and a molecular weight of 573.69 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide
PubChem CID122224570
Molecular FormulaC36H35N3O4
Molecular Weight573.69 g/mol
Exact Mass573.26
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide
SMILESCOc1ccc(Cn2c(=O)c(C(=O)NCCCc3ccccc3)cc3c(NC(=O)CCc4ccccc4)cccc32)cc1
InChIInChI=1S/C36H35N3O4/c1-43-29-20-17-28(18-21-29)25-39-33-16-8-15-32(38-34(40)22-19-27-12-6-3-7-13-27)30(33)24-31(36(39)42)35(41)37-23-9-14-26-10-4-2-5-11-26/h2-8,10-13,15-18,20-21,24H,9,14,19,22-23,25H2,1H3,(H,37,41)(H,38,40)
InChIKeyDKQLXITYHXHCFK-UHFFFAOYSA-N
XLogP5.99
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide (CID 122224570) is 1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide is COc1ccc(Cn2c(=O)c(C(=O)NCCCc3ccccc3)cc3c(NC(=O)CCc4ccccc4)cccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide?
The InChIKey is DKQLXITYHXHCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O4/c1-43-29-20-17-28(18-21-29)25-39-33-16-8-15-32(38-34(40)22-19-27-12-6-3-7-13-27)30(33)24-31(36(39)42)35(41)37-23-9-14-26-10-4-2-5-11-26/h2-8,10-13,15-18,20-21,24H,9,14,19,22-23,25H2,1H3,(H,37,41)(H,38,40).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide?
1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide has a molecular weight of 573.69 g/mol, XLogP of 5.99, 12 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-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide is sourced from PubChem (CID 122224570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).