1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide

C20H17N3O5 — CID 58020009

IUPAC1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide
SMILESCOc1ccc(Cn2cc(C(N)=O)ccc2=O)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O5/c1-28-18-7-5-13(11-22-12-15(20(21)25)6-8-19(22)24)9-17(18)14-3-2-4-16(10-14)23(26)27/h2-10,12H,11H2,1H3,(H2,21,25)
InChIKeyLTQRRXNSRJCRRY-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.58
Rot. Bonds6

About 1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide

1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide (PubChem CID 58020009) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide
PubChem CID58020009
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide
SMILESCOc1ccc(Cn2cc(C(N)=O)ccc2=O)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O5/c1-28-18-7-5-13(11-22-12-15(20(21)25)6-8-19(22)24)9-17(18)14-3-2-4-16(10-14)23(26)27/h2-10,12H,11H2,1H3,(H2,21,25)
InChIKeyLTQRRXNSRJCRRY-UHFFFAOYSA-N
XLogP2.58
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide (CID 58020009) is 1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide is COc1ccc(Cn2cc(C(N)=O)ccc2=O)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide?
The InChIKey is LTQRRXNSRJCRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-28-18-7-5-13(11-22-12-15(20(21)25)6-8-19(22)24)9-17(18)14-3-2-4-16(10-14)23(26)27/h2-10,12H,11H2,1H3,(H2,21,25).
What are the key properties of 1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide?
1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide has a molecular weight of 379.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 58020009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).