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

C35H48N4O9 — CID 70041612

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

diethyl 2-[[[3-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70041612) has the molecular formula C35H48N4O9 and a molecular weight of 668.79 g/mol. Its IUPAC name is diethyl 2-[[[3-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-[[[3-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70041612
• Molecular Formula: C35H48N4O9
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.34
• IUPAC Name: diethyl 2-[[[3-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(CN(C)CCC(C)(C)NCC(O)COc2ccccc2OC)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C35H48N4O9/c1-8-46-33(41)30-23(3)37-27(32(34(42)47-9-2)31(30)24-13-12-14-25(19-24)39(43)44)21-38(6)18-17-35(4,5)36-20-26(40)22-48-29-16-11-10-15-28(29)45-7/h10-16,19,26,31,36-37,40H,8-9,17-18,20-22H2,1-7H3
• InChIKey: SEFACUFYFUNXGQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 161.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of diethyl 2-[[[3-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70041612) is diethyl 2-[[[3-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for diethyl 2-[[[3-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CN(C)CCC(C)(C)NCC(O)COc2ccccc2OC)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is SEFACUFYFUNXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O9/c1-8-46-33(41)30-23(3)37-27(32(34(42)47-9-2)31(30)24-13-12-14-25(19-24)39(43)44)21-38(6)18-17-35(4,5)36-20-26(40)22-48-29-16-11-10-15-28(29)45-7/h10-16,19,26,31,36-37,40H,8-9,17-18,20-22H2,1-7H3.

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

diethyl 2-[[[3-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 668.79 g/mol, XLogP of 4.07, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[[3-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70041612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).