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

C36H42N6O4 — CID 58455944

IUPACtert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
SMILESCc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3c2)cc1
InChIInChI=1S/C36H42N6O4/c1-23-12-14-24(15-13-23)25-16-17-26-29(22-25)42(34(44)46-36(5,6)7)38-30(26)32-37-31-27(40-20-18-39(8)19-21-40)10-9-11-28(31)41(32)33(43)45-35(2,3)4/h9-17,22H,18-21H2,1-8H3
InChIKeySISYETSOPBRXNY-UHFFFAOYSA-N
MW622.77 g/mol
LogP7.35
Rot. Bonds3

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

tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (PubChem CID 58455944) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
PubChem CID58455944
Molecular FormulaC36H42N6O4
Molecular Weight622.77 g/mol
Exact Mass622.33
IUPAC Nametert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
SMILESCc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3c2)cc1
InChIInChI=1S/C36H42N6O4/c1-23-12-14-24(15-13-23)25-16-17-26-29(22-25)42(34(44)46-36(5,6)7)38-30(26)32-37-31-27(40-20-18-39(8)19-21-40)10-9-11-28(31)41(32)33(43)45-35(2,3)4/h9-17,22H,18-21H2,1-8H3
InChIKeySISYETSOPBRXNY-UHFFFAOYSA-N
XLogP7.35
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The IUPAC name of 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) is tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is Cc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3c2)cc1.
What is the InChIKey of tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The InChIKey is SISYETSOPBRXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-23-12-14-24(15-13-23)25-16-17-26-29(22-25)42(34(44)46-36(5,6)7)38-30(26)32-37-31-27(40-20-18-39(8)19-21-40)10-9-11-28(31)41(32)33(43)45-35(2,3)4/h9-17,22H,18-21H2,1-8H3.
What are the key properties of tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate has a molecular weight of 622.77 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is sourced from PubChem (CID 58455944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).