methyl 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C31H37N5O6 — CID 70072344

About methyl 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

methyl 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 70072344) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is methyl 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 70072344
• Molecular Formula: C31H37N5O6
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.27
• IUPAC Name: methyl 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)NC(C(=O)N2CCN(c3ccccc3)CC2)C(C)C)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H37N5O6/c1-19(2)28(30(38)35-16-14-34(15-17-35)23-11-7-6-8-12-23)33-29(37)25-20(3)32-21(4)26(31(39)42-5)27(25)22-10-9-13-24(18-22)36(40)41/h6-13,18-19,27-28,32H,14-17H2,1-5H3,(H,33,37)
• InChIKey: CQSLFGWKAXIZND-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 134.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 70072344) is methyl 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for methyl 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)NC(C(=O)N2CCN(c3ccccc3)CC2)C(C)C)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is CQSLFGWKAXIZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O6/c1-19(2)28(30(38)35-16-14-34(15-17-35)23-11-7-6-8-12-23)33-29(37)25-20(3)32-21(4)26(31(39)42-5)27(25)22-10-9-13-24(18-22)36(40)41/h6-13,18-19,27-28,32H,14-17H2,1-5H3,(H,33,37).

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

methyl 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 575.67 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70072344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).