diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C34H46N4O9 — CID 67818584

About diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67818584) has the molecular formula C34H46N4O9 and a molecular weight of 654.76 g/mol. Its IUPAC name is diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67818584
• Molecular Formula: C34H46N4O9
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.33
• IUPAC Name: diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(CN(C)CC(C)(NCC(O)Cc2ccccc2OC)OC)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C34H46N4O9/c1-8-46-32(40)29-22(3)36-27(31(33(41)47-9-2)30(29)24-14-12-15-25(17-24)38(42)43)20-37(5)21-34(4,45-7)35-19-26(39)18-23-13-10-11-16-28(23)44-6/h10-17,26,30,35-36,39H,8-9,18-21H2,1-7H3
• InChIKey: CBPWWAMGDCVRIA-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 161.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67818584) is diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CN(C)CC(C)(NCC(O)Cc2ccccc2OC)OC)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is CBPWWAMGDCVRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O9/c1-8-46-32(40)29-22(3)36-27(31(33(41)47-9-2)30(29)24-14-12-15-25(17-24)38(42)43)20-37(5)21-34(4,45-7)35-19-26(39)18-23-13-10-11-16-28(23)44-6/h10-17,26,30,35-36,39H,8-9,18-21H2,1-7H3.

What are the key properties of diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 654.76 g/mol, XLogP of 3.43, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[[2-[[2-hydroxy-3-(2-methoxyphenyl)propyl]amino]-2-methoxypropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67818584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).