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

C38H44N4O10 — CID 19371608

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

6-[[benzoyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19371608) has the molecular formula C38H44N4O10 and a molecular weight of 716.79 g/mol. Its IUPAC name is 6-[[benzoyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[benzoyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 19371608
• Molecular Formula: C38H44N4O10
• Molecular Weight: 716.79 g/mol
• Exact Mass: 716.31
• IUPAC Name: 6-[[benzoyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN(CC(C)(C)NCC(O)COc2ccccc2OC)C(=O)c2ccccc2)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C38H44N4O10/c1-6-51-37(47)34-29(40-24(2)32(36(45)46)33(34)26-15-12-16-27(19-26)42(48)49)21-41(35(44)25-13-8-7-9-14-25)23-38(3,4)39-20-28(43)22-52-31-18-11-10-17-30(31)50-5/h7-19,28,33,39-40,43H,6,20-23H2,1-5H3,(H,45,46)
• InChIKey: RNBASVQMKIWKRV-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 189.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.79
LogP ≤ 5	4.42
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-[[benzoyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 6-[[benzoyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 19371608) is 6-[[benzoyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[[benzoyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CCOC(=O)C1=C(CN(CC(C)(C)NCC(O)COc2ccccc2OC)C(=O)c2ccccc2)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is RNBASVQMKIWKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O10/c1-6-51-37(47)34-29(40-24(2)32(36(45)46)33(34)26-15-12-16-27(19-26)42(48)49)21-41(35(44)25-13-8-7-9-14-25)23-38(3,4)39-20-28(43)22-52-31-18-11-10-17-30(31)50-5/h7-19,28,33,39-40,43H,6,20-23H2,1-5H3,(H,45,46).

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

6-[[benzoyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 716.79 g/mol, XLogP of 4.42, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[benzoyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19371608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).