tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate

C38H43N7O4 — CID 139379584

About tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate

tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate (PubChem CID 139379584) has the molecular formula C38H43N7O4 and a molecular weight of 661.81 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate
• PubChem CID: 139379584
• Molecular Formula: C38H43N7O4
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.34
• IUPAC Name: tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O
• InChI: InChI=1S/C38H43N7O4/c1-38(2,3)49-37(48)41-17-6-4-5-7-20-45-35(46)32(28-11-10-26-9-8-18-40-33(26)21-28)22-34(43-45)27-12-14-31(15-13-27)42-36(47)44-24-29-16-19-39-23-30(29)25-44/h8-16,18-19,21,23,32H,4-7,17,20,22,24-25H2,1-3H3,(H,41,48)(H,42,47)
• InChIKey: WARNLONMCHAAAI-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 129.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate (CID 139379584) is tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O.

What is the InChIKey of tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate?

The InChIKey is WARNLONMCHAAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N7O4/c1-38(2,3)49-37(48)41-17-6-4-5-7-20-45-35(46)32(28-11-10-26-9-8-18-40-33(26)21-28)22-34(43-45)27-12-14-31(15-13-27)42-36(47)44-24-29-16-19-39-23-30(29)25-44/h8-16,18-19,21,23,32H,4-7,17,20,22,24-25H2,1-3H3,(H,41,48)(H,42,47).

What are the key properties of tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate?

tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate has a molecular weight of 661.81 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexyl]carbamate is sourced from PubChem (CID 139379584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).