2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid

C37H40N8O5 — CID 139379298

About 2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid

2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid (PubChem CID 139379298) has the molecular formula C37H40N8O5 and a molecular weight of 676.78 g/mol. Its IUPAC name is 2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid
• PubChem CID: 139379298
• Molecular Formula: C37H40N8O5
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.31
• IUPAC Name: 2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid
• SMILES: NC(CC(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O)C(=O)O
• InChI: InChI=1S/C37H40N8O5/c38-31(36(48)49)20-34(46)41-14-3-1-2-4-17-45-35(47)30(26-8-7-24-6-5-15-40-32(24)18-26)19-33(43-45)25-9-11-29(12-10-25)42-37(50)44-22-27-13-16-39-21-28(27)23-44/h5-13,15-16,18,21,30-31H,1-4,14,17,19-20,22-23,38H2,(H,41,46)(H,42,50)(H,48,49)
• InChIKey: WYCFYVWODBKLNE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 183.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid?

The IUPAC name of 2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid (CID 139379298) is 2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid.

What is the SMILES notation for 2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid?

The canonical SMILES for 2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid is NC(CC(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O)C(=O)O.

What is the InChIKey of 2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid?

The InChIKey is WYCFYVWODBKLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N8O5/c38-31(36(48)49)20-34(46)41-14-3-1-2-4-17-45-35(47)30(26-8-7-24-6-5-15-40-32(24)18-26)19-33(43-45)25-9-11-29(12-10-25)42-37(50)44-22-27-13-16-39-21-28(27)23-44/h5-13,15-16,18,21,30-31H,1-4,14,17,19-20,22-23,38H2,(H,41,46)(H,42,50)(H,48,49).

What are the key properties of 2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid?

2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid has a molecular weight of 676.78 g/mol, XLogP of 4.38, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid is sourced from PubChem (CID 139379298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).