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

C24H24N4O7 — CID 70073465

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

methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 70073465) has the molecular formula C24H24N4O7 and a molecular weight of 480.48 g/mol. Its IUPAC name is methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 70073465
• Molecular Formula: C24H24N4O7
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.16
• IUPAC Name: methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)c1cccnc1NC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H24N4O7/c1-5-35-23(30)17-10-7-11-25-21(17)27-22(29)18-13(2)26-14(3)19(24(31)34-4)20(18)15-8-6-9-16(12-15)28(32)33/h6-12,20,26H,5H2,1-4H3,(H,25,27,29)
• InChIKey: LWHQFSAJBMZKMG-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 149.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 70073465) is methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)c1cccnc1NC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is LWHQFSAJBMZKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O7/c1-5-35-23(30)17-10-7-11-25-21(17)27-22(29)18-13(2)26-14(3)19(24(31)34-4)20(18)15-8-6-9-16(12-15)28(32)33/h6-12,20,26H,5H2,1-4H3,(H,25,27,29).

What are the key properties of methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 480.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70073465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).