tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate

C36H44N6O4 — CID 70982248

IUPACtert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OC5CCCN(Cc6ccccc6)C5)ccc34)cc2)CC1
InChIInChI=1S/C36H44N6O4/c1-36(2,3)46-35(44)42-32-23-29(45-30-11-8-18-40(25-30)24-26-9-6-5-7-10-26)16-17-31(32)33(38-42)37-34(43)27-12-14-28(15-13-27)41-21-19-39(4)20-22-41/h5-7,9-10,12-17,23,30H,8,11,18-22,24-25H2,1-4H3,(H,37,38,43)
InChIKeyDTEMRGQUEBRWEC-UHFFFAOYSA-N
MW624.79 g/mol
LogP5.87
Rot. Bonds7

About tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate

tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate (PubChem CID 70982248) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate
PubChem CID70982248
Molecular FormulaC36H44N6O4
Molecular Weight624.79 g/mol
Exact Mass624.34
IUPAC Nametert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OC5CCCN(Cc6ccccc6)C5)ccc34)cc2)CC1
InChIInChI=1S/C36H44N6O4/c1-36(2,3)46-35(44)42-32-23-29(45-30-11-8-18-40(25-30)24-26-9-6-5-7-10-26)16-17-31(32)33(38-42)37-34(43)27-12-14-28(15-13-27)41-21-19-39(4)20-22-41/h5-7,9-10,12-17,23,30H,8,11,18-22,24-25H2,1-4H3,(H,37,38,43)
InChIKeyDTEMRGQUEBRWEC-UHFFFAOYSA-N
XLogP5.87
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate (CID 70982248) is tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate is CN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OC5CCCN(Cc6ccccc6)C5)ccc34)cc2)CC1.
What is the InChIKey of tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?
The InChIKey is DTEMRGQUEBRWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-36(2,3)46-35(44)42-32-23-29(45-30-11-8-18-40(25-30)24-26-9-6-5-7-10-26)16-17-31(32)33(38-42)37-34(43)27-12-14-28(15-13-27)41-21-19-39(4)20-22-41/h5-7,9-10,12-17,23,30H,8,11,18-22,24-25H2,1-4H3,(H,37,38,43).
What are the key properties of tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?
tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 624.79 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1-benzylpiperidin-3-yl)oxy-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 70982248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).