N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C49H56N10O7 — CID 139369874

About N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 139369874) has the molecular formula C49H56N10O7 and a molecular weight of 897.05 g/mol. Its IUPAC name is N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• PubChem CID: 139369874
• Molecular Formula: C49H56N10O7
• Molecular Weight: 897.05 g/mol
• Exact Mass: 896.43
• IUPAC Name: N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• SMILES: CC(NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(=O)NCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O
• InChI: InChI=1S/C49H56N10O7/c1-31(2)45(55-42(60)14-5-4-7-25-58-43(61)19-20-44(58)62)47(64)53-32(3)46(63)52-22-6-8-26-59-48(65)39(37-11-9-13-40-38(37)12-10-23-51-40)27-41(56-59)33-15-17-36(18-16-33)54-49(66)57-29-34-21-24-50-28-35(34)30-57/h9-13,15-21,23-24,28,31-32,39,45H,4-8,14,22,25-27,29-30H2,1-3H3,(H,52,63)(H,53,64)(H,54,66)(H,55,60)
• InChIKey: MVUGBFWXFTVHQW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 215.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	897.05
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The IUPAC name of N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 139369874) is N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is CC(NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(=O)NCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O.

What is the InChIKey of N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The InChIKey is MVUGBFWXFTVHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N10O7/c1-31(2)45(55-42(60)14-5-4-7-25-58-43(61)19-20-44(58)62)47(64)53-32(3)46(63)52-22-6-8-26-59-48(65)39(37-11-9-13-40-38(37)12-10-23-51-40)27-41(56-59)33-15-17-36(18-16-33)54-49(66)57-29-34-21-24-50-28-35(34)30-57/h9-13,15-21,23-24,28,31-32,39,45H,4-8,14,22,25-27,29-30H2,1-3H3,(H,52,63)(H,53,64)(H,54,66)(H,55,60).

What are the key properties of N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 897.05 g/mol, XLogP of 4.93, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]butyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 139369874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).