ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate

C31H38N4O8 — CID 19829388

About ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate

ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 19829388) has the molecular formula C31H38N4O8 and a molecular weight of 594.67 g/mol. Its IUPAC name is ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 19829388
• Molecular Formula: C31H38N4O8
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.27
• IUPAC Name: ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)N(CC(C)(C)NCC(O)COc3ccccc3OC)C2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H38N4O8/c1-6-42-30(38)26-19(2)33-23-16-34(29(37)28(23)27(26)20-10-9-11-21(14-20)35(39)40)18-31(3,4)32-15-22(36)17-43-25-13-8-7-12-24(25)41-5/h7-14,22,27,32-33,36H,6,15-18H2,1-5H3
• InChIKey: YVKCXDOOXQMZPO-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 152.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate (CID 19829388) is ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)N(CC(C)(C)NCC(O)COc3ccccc3OC)C2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate?

The InChIKey is YVKCXDOOXQMZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O8/c1-6-42-30(38)26-19(2)33-23-16-34(29(37)28(23)27(26)20-10-9-11-21(14-20)35(39)40)18-31(3,4)32-15-22(36)17-43-25-13-8-7-12-24(25)41-5/h7-14,22,27,32-33,36H,6,15-18H2,1-5H3.

What are the key properties of ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate?

ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 594.67 g/mol, XLogP of 3.03, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 19829388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).