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

C32H42N4O9 — CID 54320348

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

6-[2-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]ethyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54320348) has the molecular formula C32H42N4O9 and a molecular weight of 626.71 g/mol. Its IUPAC name is 6-[2-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]ethyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]ethyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 54320348
• Molecular Formula: C32H42N4O9
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.30
• IUPAC Name: 6-[2-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]ethyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
• SMILES: COC(=O)C1=C(CCN(C)CC(C)(C)NCC(O)COc2ccccc2OC)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C32H42N4O9/c1-20-27(30(38)39)28(21-10-9-11-22(16-21)36(41)42)29(31(40)44-6)24(34-20)14-15-35(4)19-32(2,3)33-17-23(37)18-45-26-13-8-7-12-25(26)43-5/h7-13,16,23,27-28,33,37H,14-15,17-19H2,1-6H3,(H,38,39)
• InChIKey: SRFBHAJPNBPLLL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 173.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
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-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]ethyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 6-[2-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]ethyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (CID 54320348) is 6-[2-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]ethyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.

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

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

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

The InChIKey is SRFBHAJPNBPLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O9/c1-20-27(30(38)39)28(21-10-9-11-22(16-21)36(41)42)29(31(40)44-6)24(34-20)14-15-35(4)19-32(2,3)33-17-23(37)18-45-26-13-8-7-12-25(26)43-5/h7-13,16,23,27-28,33,37H,14-15,17-19H2,1-6H3,(H,38,39).

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

6-[2-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]ethyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 626.71 g/mol, XLogP of 3.42, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]ethyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54320348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).