tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate

C35H40N8O5 — CID 118172871

About tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate

tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate (PubChem CID 118172871) has the molecular formula C35H40N8O5 and a molecular weight of 652.76 g/mol. Its IUPAC name is tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate
• PubChem CID: 118172871
• Molecular Formula: C35H40N8O5
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.31
• IUPAC Name: tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC1CNc1cccc(C(=O)Nc2ccc3nn(CC(=O)N4CCN(C(=O)c5ccccc5)CC4)cc3c2)n1
• InChI: InChI=1S/C35H40N8O5/c1-35(2,3)48-34(47)43-15-14-27(43)21-36-30-11-7-10-29(38-30)32(45)37-26-12-13-28-25(20-26)22-42(39-28)23-31(44)40-16-18-41(19-17-40)33(46)24-8-5-4-6-9-24/h4-13,20,22,27H,14-19,21,23H2,1-3H3,(H,36,38)(H,37,45)
• InChIKey: KMIUUQLKHQCYQP-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate (CID 118172871) is tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1CNc1cccc(C(=O)Nc2ccc3nn(CC(=O)N4CCN(C(=O)c5ccccc5)CC4)cc3c2)n1.

What is the InChIKey of tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate?

The InChIKey is KMIUUQLKHQCYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O5/c1-35(2,3)48-34(47)43-15-14-27(43)21-36-30-11-7-10-29(38-30)32(45)37-26-12-13-28-25(20-26)22-42(39-28)23-31(44)40-16-18-41(19-17-40)33(46)24-8-5-4-6-9-24/h4-13,20,22,27H,14-19,21,23H2,1-3H3,(H,36,38)(H,37,45).

What are the key properties of tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate?

tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 652.76 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 118172871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).