methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C21H22N6O7 — CID 70073254

IUPACmethyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C21H22N6O7/c1-5-34-20(30)17-23-21(26-25-17)24-18(28)14-10(2)22-11(3)15(19(29)33-4)16(14)12-7-6-8-13(9-12)27(31)32/h6-9,16,22H,5H2,1-4H3,(H2,23,24,25,26,28)
InChIKeyQSPLFWPCMPOPMN-UHFFFAOYSA-N
MW470.44 g/mol
LogP1.94
Rot. Bonds7

About methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 70073254) has the molecular formula C21H22N6O7 and a molecular weight of 470.44 g/mol. Its IUPAC name is methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID70073254
Molecular FormulaC21H22N6O7
Molecular Weight470.44 g/mol
Exact Mass470.15
IUPAC Namemethyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C21H22N6O7/c1-5-34-20(30)17-23-21(26-25-17)24-18(28)14-10(2)22-11(3)15(19(29)33-4)16(14)12-7-6-8-13(9-12)27(31)32/h6-9,16,22H,5H2,1-4H3,(H2,23,24,25,26,28)
InChIKeyQSPLFWPCMPOPMN-UHFFFAOYSA-N
XLogP1.94
TPSA178.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70073465
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11732422
methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70075147
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 70073254) is methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)c1nc(NC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is QSPLFWPCMPOPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O7/c1-5-34-20(30)17-23-21(26-25-17)24-18(28)14-10(2)22-11(3)15(19(29)33-4)16(14)12-7-6-8-13(9-12)27(31)32/h6-9,16,22H,5H2,1-4H3,(H2,23,24,25,26,28).
What are the key properties of methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 470.44 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-ethoxycarbonyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70073254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).