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

C41H51N7O6 — CID 67434826

IUPACtert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate
SMILESCN1CCN(c2cccc3c2nc(-c2nn(C(=O)OC(C)(C)C)c4cc(-c5ccc(CNC(=O)OC(C)(C)C)cc5)ccc24)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H51N7O6/c1-39(2,3)52-36(49)42-25-26-14-16-27(17-15-26)28-18-19-29-32(24-28)48(38(51)54-41(7,8)9)44-33(29)35-43-34-30(46-22-20-45(10)21-23-46)12-11-13-31(34)47(35)37(50)53-40(4,5)6/h11-19,24H,20-23,25H2,1-10H3,(H,42,49)
InChIKeyOPOGQYUYOOYOOC-UHFFFAOYSA-N
MW737.90 g/mol
LogP8.06
Rot. Bonds5

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

tert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate (PubChem CID 67434826) has the molecular formula C41H51N7O6 and a molecular weight of 737.90 g/mol. Its IUPAC name is tert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate
PubChem CID67434826
Molecular FormulaC41H51N7O6
Molecular Weight737.90 g/mol
Exact Mass737.39
IUPAC Nametert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate
SMILESCN1CCN(c2cccc3c2nc(-c2nn(C(=O)OC(C)(C)C)c4cc(-c5ccc(CNC(=O)OC(C)(C)C)cc5)ccc24)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H51N7O6/c1-39(2,3)52-36(49)42-25-26-14-16-27(17-15-26)28-18-19-29-32(24-28)48(38(51)54-41(7,8)9)44-33(29)35-43-34-30(46-22-20-45(10)21-23-46)12-11-13-31(34)47(35)37(50)53-40(4,5)6/h11-19,24H,20-23,25H2,1-10H3,(H,42,49)
InChIKeyOPOGQYUYOOYOOC-UHFFFAOYSA-N
XLogP8.06
TPSA133.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.90
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate (CID 67434826) is tert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate is CN1CCN(c2cccc3c2nc(-c2nn(C(=O)OC(C)(C)C)c4cc(-c5ccc(CNC(=O)OC(C)(C)C)cc5)ccc24)n3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate?
The InChIKey is OPOGQYUYOOYOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N7O6/c1-39(2,3)52-36(49)42-25-26-14-16-27(17-15-26)28-18-19-29-32(24-28)48(38(51)54-41(7,8)9)44-33(29)35-43-34-30(46-22-20-45(10)21-23-46)12-11-13-31(34)47(35)37(50)53-40(4,5)6/h11-19,24H,20-23,25H2,1-10H3,(H,42,49).
What are the key properties of tert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate?
tert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate has a molecular weight of 737.90 g/mol, XLogP of 8.06, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]benzimidazole-1-carboxylate is sourced from PubChem (CID 67434826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).