ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

C33H40N4O7 — CID 159426240

About ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 159426240) has the molecular formula C33H40N4O7 and a molecular weight of 604.70 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• PubChem CID: 159426240
• Molecular Formula: C33H40N4O7
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.29
• IUPAC Name: ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(NC(=O)CCCCC(=O)OC(C)(C)C)c(C)c1)C2=O
• InChI: InChI=1S/C33H40N4O7/c1-7-43-32(41)29-25-18-19-36(31(40)30(25)37(35-29)22-12-15-24(42-6)16-13-22)23-14-17-26(21(2)20-23)34-27(38)10-8-9-11-28(39)44-33(3,4)5/h12-17,20H,7-11,18-19H2,1-6H3,(H,34,38)
• InChIKey: LQJUUACOYJMMMP-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 129.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 159426240) is ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(NC(=O)CCCCC(=O)OC(C)(C)C)c(C)c1)C2=O.

What is the InChIKey of ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The InChIKey is LQJUUACOYJMMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O7/c1-7-43-32(41)29-25-18-19-36(31(40)30(25)37(35-29)22-12-15-24(42-6)16-13-22)23-14-17-26(21(2)20-23)34-27(38)10-8-9-11-28(39)44-33(3,4)5/h12-17,20H,7-11,18-19H2,1-6H3,(H,34,38).

What are the key properties of ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 604.70 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 159426240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).