benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate

C27H31N7O5 — CID 175087666

About benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate

benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate (PubChem CID 175087666) has the molecular formula C27H31N7O5 and a molecular weight of 533.59 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate
• PubChem CID: 175087666
• Molecular Formula: C27H31N7O5
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.24
• IUPAC Name: benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate
• SMILES: COCCCOc1cc(C(N)=O)cc2nc(Nc3cccnn3)n(CCCNC(=O)OCc3ccccc3)c12
• InChI: InChI=1S/C27H31N7O5/c1-37-14-7-15-38-22-17-20(25(28)35)16-21-24(22)34(26(31-21)32-23-10-5-12-30-33-23)13-6-11-29-27(36)39-18-19-8-3-2-4-9-19/h2-5,8-10,12,16-17H,6-7,11,13-15,18H2,1H3,(H2,28,35)(H,29,36)(H,31,32,33)
• InChIKey: WTFXTBZEHIOVKT-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 155.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate?

The IUPAC name of benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate (CID 175087666) is benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate is COCCCOc1cc(C(N)=O)cc2nc(Nc3cccnn3)n(CCCNC(=O)OCc3ccccc3)c12.

What is the InChIKey of benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate?

The InChIKey is WTFXTBZEHIOVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O5/c1-37-14-7-15-38-22-17-20(25(28)35)16-21-24(22)34(26(31-21)32-23-10-5-12-30-33-23)13-6-11-29-27(36)39-18-19-8-3-2-4-9-19/h2-5,8-10,12,16-17H,6-7,11,13-15,18H2,1H3,(H2,28,35)(H,29,36)(H,31,32,33).

What are the key properties of benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate?

benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate has a molecular weight of 533.59 g/mol, XLogP of 3.40, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 175087666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).