methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate

C23H29N3O8 — CID 54372271

About methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate

methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 54372271) has the molecular formula C23H29N3O8 and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
• PubChem CID: 54372271
• Molecular Formula: C23H29N3O8
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.20
• IUPAC Name: methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1C(C)=NC(C)=C(C(=O)NC(CO)C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H29N3O8/c1-12-17(20(28)25-16(11-27)21(29)34-23(3,4)5)19(18(13(2)24-12)22(30)33-6)14-8-7-9-15(10-14)26(31)32/h7-10,16,18-19,27H,11H2,1-6H3,(H,25,28)
• InChIKey: UUAIZYMIBGRRRG-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 157.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	2.03
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-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate (CID 54372271) is methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?

The canonical SMILES for methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)NC(CO)C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?

The InChIKey is UUAIZYMIBGRRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O8/c1-12-17(20(28)25-16(11-27)21(29)34-23(3,4)5)19(18(13(2)24-12)22(30)33-6)14-8-7-9-15(10-14)26(31)32/h7-10,16,18-19,27H,11H2,1-6H3,(H,25,28).

What are the key properties of methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?

methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54372271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).