tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate

C31H43N7O4 — CID 170051548

About tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 170051548) has the molecular formula C31H43N7O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
• PubChem CID: 170051548
• Molecular Formula: C31H43N7O4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.34
• IUPAC Name: tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
• SMILES: COc1cc2nn(C3CCN(CCN4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2cc1NC(=O)c1cccc(C)n1
• InChI: InChI=1S/C31H43N7O4/c1-22-7-6-8-25(32-22)29(39)33-27-19-23-21-38(34-26(23)20-28(27)41-5)24-9-11-35(12-10-24)13-14-36-15-17-37(18-16-36)30(40)42-31(2,3)4/h6-8,19-21,24H,9-18H2,1-5H3,(H,33,39)
• InChIKey: ISSXXAQHPSRLIK-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 105.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate (CID 170051548) is tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate is COc1cc2nn(C3CCN(CCN4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2cc1NC(=O)c1cccc(C)n1.

What is the InChIKey of tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate?

The InChIKey is ISSXXAQHPSRLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O4/c1-22-7-6-8-25(32-22)29(39)33-27-19-23-21-38(34-26(23)20-28(27)41-5)24-9-11-35(12-10-24)13-14-36-15-17-37(18-16-36)30(40)42-31(2,3)4/h6-8,19-21,24H,9-18H2,1-5H3,(H,33,39).

What are the key properties of tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 577.73 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 170051548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).