5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C33H41N5O8 — CID 67612422

About 5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67612422) has the molecular formula C33H41N5O8 and a molecular weight of 635.72 g/mol. Its IUPAC name is 5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67612422
• Molecular Formula: C33H41N5O8
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.30
• IUPAC Name: 5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCN(Cc3cccc(OC(=O)N(C)C)c3)CC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C33H41N5O8/c1-22-28(31(39)44-5)30(25-10-7-11-26(20-25)38(42)43)29(23(2)34-22)32(40)45-18-8-13-36-14-16-37(17-15-36)21-24-9-6-12-27(19-24)46-33(41)35(3)4/h6-7,9-12,19-20,30,34H,8,13-18,21H2,1-5H3
• InChIKey: OPIZGLTYQGJFEL-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 143.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67612422) is 5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCN(Cc3cccc(OC(=O)N(C)C)c3)CC2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is OPIZGLTYQGJFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O8/c1-22-28(31(39)44-5)30(25-10-7-11-26(20-25)38(42)43)29(23(2)34-22)32(40)45-18-8-13-36-14-16-37(17-15-36)21-24-9-6-12-27(19-24)46-33(41)35(3)4/h6-7,9-12,19-20,30,34H,8,13-18,21H2,1-5H3.

What are the key properties of 5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 635.72 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67612422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).