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

C28H27N3O4 — CID 132578443

IUPAC5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide
SMILESCC(C)c1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C28H27N3O4/c1-19(2)22-13-11-21(12-14-22)18-30-25-9-6-10-26(31(34)35)23(25)17-24(28(30)33)27(32)29-16-15-20-7-4-3-5-8-20/h3-14,17,19H,15-16,18H2,1-2H3,(H,29,32)
InChIKeyMODSJCNANRAHCM-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.05
Rot. Bonds8

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

5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide (PubChem CID 132578443) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide
PubChem CID132578443
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide
SMILESCC(C)c1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C28H27N3O4/c1-19(2)22-13-11-21(12-14-22)18-30-25-9-6-10-26(31(34)35)23(25)17-24(28(30)33)27(32)29-16-15-20-7-4-3-5-8-20/h3-14,17,19H,15-16,18H2,1-2H3,(H,29,32)
InChIKeyMODSJCNANRAHCM-UHFFFAOYSA-N
XLogP5.05
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.05
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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Related Compounds

1-Methyl-3-nitro-4-phenethylamino-1H-quinolin-2-one
CID 2877555
N-(2-methyl-5-nitrophenyl)biphenyl-4-carboxamide
CID 721931
1-[(4-ethylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 91668228
1-[(4-fluorophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 118001626
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 118001684
(2,4-dinitrophenyl)-N-[(4-phenylphenyl)ethyl]carboxamide
CID 3618220
(E)-4-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]-N-(2,6-dimethylphenyl)-4-oxobut-2-enamide
CID 44436202
1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 134142953
1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 134154129
3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 142441648
3-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 142441678
3-[[(2-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 142441688

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide?
The IUPAC name of 5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide (CID 132578443) is 5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide.
What is the SMILES notation for 5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide?
The canonical SMILES for 5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide is CC(C)c1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1.
What is the InChIKey of 5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide?
The InChIKey is MODSJCNANRAHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-19(2)22-13-11-21(12-14-22)18-30-25-9-6-10-26(31(34)35)23(25)17-24(28(30)33)27(32)29-16-15-20-7-4-3-5-8-20/h3-14,17,19H,15-16,18H2,1-2H3,(H,29,32).
What are the key properties of 5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide?
5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-oxo-N-(2-phenylethyl)-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxamide is sourced from PubChem (CID 132578443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).