tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate

C33H46N6O4 — CID 170051499

About tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 170051499) has the molecular formula C33H46N6O4 and a molecular weight of 590.77 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 170051499
• Molecular Formula: C33H46N6O4
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.36
• IUPAC Name: tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate
• SMILES: COc1cc2nn(C3CCN(CCCC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2cc1NC(=O)c1cccc(C)n1
• InChI: InChI=1S/C33H46N6O4/c1-23-8-6-10-27(34-23)31(40)35-29-20-25-22-39(36-28(25)21-30(29)42-5)26-13-16-37(17-14-26)15-7-9-24-11-18-38(19-12-24)32(41)43-33(2,3)4/h6,8,10,20-22,24,26H,7,9,11-19H2,1-5H3,(H,35,40)
• InChIKey: SUKBRQHZLSWOCT-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate (CID 170051499) is tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate is COc1cc2nn(C3CCN(CCCC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2cc1NC(=O)c1cccc(C)n1.

What is the InChIKey of tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate?

The InChIKey is SUKBRQHZLSWOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O4/c1-23-8-6-10-27(34-23)31(40)35-29-20-25-22-39(36-28(25)21-30(29)42-5)26-13-16-37(17-14-26)15-7-9-24-11-18-38(19-12-24)32(41)43-33(2,3)4/h6,8,10,20-22,24,26H,7,9,11-19H2,1-5H3,(H,35,40).

What are the key properties of tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 590.77 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 170051499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).