methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate

C24H23N3O5 — CID 12818461

IUPACmethyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N3O5/c1-15-21(24(29)32-2)22(17-9-6-10-18(11-17)27(30)31)23-19(25-15)13-26(14-20(23)28)12-16-7-4-3-5-8-16/h3-11,22,25H,12-14H2,1-2H3
InChIKeyHZCPZPVBOOTEAT-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.07
Rot. Bonds5

About methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate

methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate (PubChem CID 12818461) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate
PubChem CID12818461
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Namemethyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N3O5/c1-15-21(24(29)32-2)22(17-9-6-10-18(11-17)27(30)31)23-19(25-15)13-26(14-20(23)28)12-16-7-4-3-5-8-16/h3-11,22,25H,12-14H2,1-2H3
InChIKeyHZCPZPVBOOTEAT-UHFFFAOYSA-N
XLogP3.07
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-benzyl-2-methyl-4-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate
CID 12818455
methyl 7-(4-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864304
5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 76968919
2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361693
methyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1235300
benzyl 7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864981
benzyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361747
3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 77146912
5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 45357925
3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 77146911
methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359670
methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate
CID 19107365

Frequently Asked Questions

What is the IUPAC name of methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate?
The IUPAC name of methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate (CID 12818461) is methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate?
The InChIKey is HZCPZPVBOOTEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-15-21(24(29)32-2)22(17-9-6-10-18(11-17)27(30)31)23-19(25-15)13-26(14-20(23)28)12-16-7-4-3-5-8-16/h3-11,22,25H,12-14H2,1-2H3.
What are the key properties of methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate?
methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-benzyl-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 12818461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).