6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C31H40N4O9 — CID 67805883

About 6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 67805883) has the molecular formula C31H40N4O9 and a molecular weight of 612.68 g/mol. Its IUPAC name is 6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 67805883
• Molecular Formula: C31H40N4O9
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.28
• IUPAC Name: 6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: COC(=O)C1=C(CN(C)CC(C)(C)NCC(O)COc2ccccc2OC)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H40N4O9/c1-19-26(29(37)38)27(20-10-9-11-21(14-20)35(40)41)28(30(39)43-6)23(33-19)16-34(4)18-31(2,3)32-15-22(36)17-44-25-13-8-7-12-24(25)42-5/h7-14,22,27,32-33,36H,15-18H2,1-6H3,(H,37,38)
• InChIKey: SYNXSMLEPZYZCW-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 172.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 67805883) is 6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(CN(C)CC(C)(C)NCC(O)COc2ccccc2OC)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is SYNXSMLEPZYZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O9/c1-19-26(29(37)38)27(20-10-9-11-21(14-20)35(40)41)28(30(39)43-6)23(33-19)16-34(4)18-31(2,3)32-15-22(36)17-44-25-13-8-7-12-24(25)42-5/h7-14,22,27,32-33,36H,15-18H2,1-6H3,(H,37,38).

What are the key properties of 6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 612.68 g/mol, XLogP of 2.82, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 67805883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).