tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate

C28H36N6O4 — CID 134515926

About tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate

tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate (PubChem CID 134515926) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate
• PubChem CID: 134515926
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(C)(C)C1=O
• InChI: InChI=1S/C28H36N6O4/c1-27(2,3)38-26(37)30-12-6-14-34-24(35)28(4,5)15-23(32-34)19-7-9-22(10-8-19)31-25(36)33-17-20-11-13-29-16-21(20)18-33/h7-11,13,16H,6,12,14-15,17-18H2,1-5H3,(H,30,37)(H,31,36)
• InChIKey: MPYFLTVDEXULOV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate (CID 134515926) is tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(C)(C)C1=O.

What is the InChIKey of tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate?

The InChIKey is MPYFLTVDEXULOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-27(2,3)38-26(37)30-12-6-14-34-24(35)28(4,5)15-23(32-34)19-7-9-22(10-8-19)31-25(36)33-17-20-11-13-29-16-21(20)18-33/h7-11,13,16H,6,12,14-15,17-18H2,1-5H3,(H,30,37)(H,31,36).

What are the key properties of tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate?

tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]propyl]carbamate is sourced from PubChem (CID 134515926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).