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

C30H40N6O4 — CID 134515925

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

tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5-methyl-6-oxo-5-propyl-4H-pyridazin-1-yl]propyl]carbamate (PubChem CID 134515925) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5-methyl-6-oxo-5-propyl-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-methyl-6-oxo-5-propyl-4H-pyridazin-1-yl]propyl]carbamate
• PubChem CID: 134515925
• Molecular Formula: C30H40N6O4
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.31
• IUPAC Name: tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5-methyl-6-oxo-5-propyl-4H-pyridazin-1-yl]propyl]carbamate
• SMILES: CCCC1(C)CC(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)=NN(CCCNC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C30H40N6O4/c1-6-13-30(5)17-25(34-36(26(30)37)16-7-14-32-28(39)40-29(2,3)4)21-8-10-24(11-9-21)33-27(38)35-19-22-12-15-31-18-23(22)20-35/h8-12,15,18H,6-7,13-14,16-17,19-20H2,1-5H3,(H,32,39)(H,33,38)
• InChIKey: FBJPGFWLEHMEEY-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	5.29
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-methyl-6-oxo-5-propyl-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-methyl-6-oxo-5-propyl-4H-pyridazin-1-yl]propyl]carbamate (CID 134515925) is tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5-methyl-6-oxo-5-propyl-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-methyl-6-oxo-5-propyl-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-methyl-6-oxo-5-propyl-4H-pyridazin-1-yl]propyl]carbamate is CCCC1(C)CC(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)=NN(CCCNC(=O)OC(C)(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-methyl-6-oxo-5-propyl-4H-pyridazin-1-yl]propyl]carbamate?

The InChIKey is FBJPGFWLEHMEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-6-13-30(5)17-25(34-36(26(30)37)16-7-14-32-28(39)40-29(2,3)4)21-8-10-24(11-9-21)33-27(38)35-19-22-12-15-31-18-23(22)20-35/h8-12,15,18H,6-7,13-14,16-17,19-20H2,1-5H3,(H,32,39)(H,33,38).

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

tert-butyl N-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-5-methyl-6-oxo-5-propyl-4H-pyridazin-1-yl]propyl]carbamate has a molecular weight of 548.69 g/mol, XLogP of 5.29, 8 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-methyl-6-oxo-5-propyl-4H-pyridazin-1-yl]propyl]carbamate is sourced from PubChem (CID 134515925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).