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

C27H25N3O4 — CID 91668228

IUPAC1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
SMILESCCc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C27H25N3O4/c1-2-19-11-13-21(14-12-19)18-29-24-9-6-10-25(30(33)34)22(24)17-23(27(29)32)26(31)28-16-15-20-7-4-3-5-8-20/h3-14,17H,2,15-16,18H2,1H3,(H,28,31)
InChIKeyNORLQVJDLSLIJS-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.49
Rot. Bonds8

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

1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide (PubChem CID 91668228) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
PubChem CID91668228
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
SMILESCCc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C27H25N3O4/c1-2-19-11-13-21(14-12-19)18-29-24-9-6-10-25(30(33)34)22(24)17-23(27(29)32)26(31)28-16-15-20-7-4-3-5-8-20/h3-14,17H,2,15-16,18H2,1H3,(H,28,31)
InChIKeyNORLQVJDLSLIJS-UHFFFAOYSA-N
XLogP4.49
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide (CID 91668228) is 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide is CCc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The InChIKey is NORLQVJDLSLIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-2-19-11-13-21(14-12-19)18-29-24-9-6-10-25(30(33)34)22(24)17-23(27(29)32)26(31)28-16-15-20-7-4-3-5-8-20/h3-14,17H,2,15-16,18H2,1H3,(H,28,31).
What are the key properties of 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide is sourced from PubChem (CID 91668228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).