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

IUPACtert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(-c2nc3c(N4CCN(C)CC4)cccc3n2C(=O)OC(C)(C)C)c2ccc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)cc21
InChIInChI=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)
InChIKeyMWZGKVZXPOLHEF-UHFFFAOYSA-N
MW737.90 g/mol
LogP8.06
Rot. Bonds8

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 Nametert-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 CID151144894
Molecular FormulaC41H51N7O6
Molecular Weight737.90 g/mol
Exact Mass737.39
IUPAC Nametert-butyl 2-[1-butoxycarbonyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(-c2nc3c(N4CCN(C)CC4)cccc3n2C(=O)OC(C)(C)C)c2ccc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)cc21
InChIInChI=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)
InChIKeyMWZGKVZXPOLHEF-UHFFFAOYSA-N
XLogP8.06
TPSA133.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Indazole-benzimidazole, 14
CID 135928481
2-[6-(3a,4-dihydro-1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 136184115
Tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 172681186
tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate
CID 19417597
ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate
CID 19889586
Tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
CID 58455943
Tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
CID 58455944
Tert-butyl 6-bromo-3-(1-(tert-butoxycarbonyl)-4-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)-1H-indazole-1-carboxylate
CID 58455946
4-{3-[4-Amino-5-(2-benzyl-2H-indazol-6-yl)-pyrrolo[2,1-f][1,2,4]triazin-7-yl]-phenyl}-piperazine-1-carboxylic acid tert-butyl ester
CID 58529290
Tert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 58529472
Tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate
CID 58529484
tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58529500

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).