Tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate

C₄₁H₅₁N₇O₆ — CID 151144894

About Tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate

Tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (PubChem CID 151144894) has the molecular formula C₄₁H₅₁N₇O₆ and a molecular weight of 737.90 g/mol. Its IUPAC name is tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
• PubChem CID: 151144894
• Molecular Formula: C₄₁H₅₁N₇O₆
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.39
• IUPAC Name: tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
• SMILES: CCCCOC(=O)n1nc(-c2nc3c(N4CCN(C)CC4)cccc3n2C(=O)OC(C)(C)C)c2ccc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)cc21
• InChI: InChI=1S/C41H51N7O6/c1-9-10-24-52-39(51)48-33-25-29(28-16-14-27(15-17-28)26-42-37(49)53-40(2,3)4)18-19-30(33)34(44-48)36-43-35-31(46-22-20-45(8)21-23-46)12-11-13-32(35)47(36)38(50)54-41(5,6)7/h11-19,25H,9-10,20-24,26H2,1-8H3,(H,42,49)
• InChIKey: MWZGKVZXPOLHEF-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 133.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?

The IUPAC name of Tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (CID 151144894) is tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.

What is the SMILES notation for Tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?

The canonical SMILES for Tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is CCCCOC(=O)n1nc(-c2nc3c(N4CCN(C)CC4)cccc3n2C(=O)OC(C)(C)C)c2ccc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)cc21.

What is the InChIKey of Tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?

The InChIKey is MWZGKVZXPOLHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N7O6/c1-9-10-24-52-39(51)48-33-25-29(28-16-14-27(15-17-28)26-42-37(49)53-40(2,3)4)18-19-30(33)34(44-48)36-43-35-31(46-22-20-45(8)21-23-46)12-11-13-32(35)47(36)38(50)54-41(5,6)7/h11-19,25H,9-10,20-24,26H2,1-8H3,(H,42,49).

What are the key properties of Tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?

Tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate has a molecular weight of 737.90 g/mol, XLogP of 8.06, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is sourced from PubChem (CID 151144894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151144894 — identifiers, structure, computed properties (public domain)

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