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

C26H23N3O5 — CID 134137023

IUPAC1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
SMILESCOc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C26H23N3O5/c1-34-20-12-10-19(11-13-20)17-28-23-8-5-9-24(29(32)33)21(23)16-22(26(28)31)25(30)27-15-14-18-6-3-2-4-7-18/h2-13,16H,14-15,17H2,1H3,(H,27,30)
InChIKeyYDJGSFJNAGBDNF-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.94
Rot. Bonds8

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

1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide (PubChem CID 134137023) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
PubChem CID134137023
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
SMILESCOc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C26H23N3O5/c1-34-20-12-10-19(11-13-20)17-28-23-8-5-9-24(29(32)33)21(23)16-22(26(28)31)25(30)27-15-14-18-6-3-2-4-7-18/h2-13,16H,14-15,17H2,1H3,(H,27,30)
InChIKeyYDJGSFJNAGBDNF-UHFFFAOYSA-N
XLogP3.94
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-Hydroxy-N-(4-methoxybenzyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54676949
1-[2-(4-Methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2981704
4-hydroxy-N-(4-methoxyphenethyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54683795
1-ethyl-2-hydroxy-N-(4-methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
CID 54692913
2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-1-propyl-1,4-dihydroquinoline-3-carboxamide
CID 54707572
Methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 118001939
Methyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 123779233
5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide
CID 134134211
Quinolone-based HDAC inhibitor 4e
CID 131953861
3-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 898410
3-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3171675
(E)-4-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]-N-(4-methoxyphenyl)-4-oxobut-2-enamide
CID 44436197

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide (CID 134137023) is 1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide is COc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The InChIKey is YDJGSFJNAGBDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-34-20-12-10-19(11-13-20)17-28-23-8-5-9-24(29(32)33)21(23)16-22(26(28)31)25(30)27-15-14-18-6-3-2-4-7-18/h2-13,16H,14-15,17H2,1H3,(H,27,30).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide is sourced from PubChem (CID 134137023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).