tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C29H36N6O4 — CID 72725343

About tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 72725343) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 72725343
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)Nc1ncc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1-c1nc2ccc(O)cc2o1
• InChI: InChI=1S/C29H36N6O4/c1-28(2,3)33-25-22(26-32-23-8-7-21(36)14-24(23)38-26)13-18(15-30-25)19-16-31-35(17-19)20-9-11-34(12-10-20)27(37)39-29(4,5)6/h7-8,13-17,20,36H,9-12H2,1-6H3,(H,30,33)
• InChIKey: HQAVIASCLYGTAY-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 118.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 72725343) is tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)Nc1ncc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1-c1nc2ccc(O)cc2o1.

What is the InChIKey of tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is HQAVIASCLYGTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-28(2,3)33-25-22(26-32-23-8-7-21(36)14-24(23)38-26)13-18(15-30-25)19-16-31-35(17-19)20-9-11-34(12-10-20)27(37)39-29(4,5)6/h7-8,13-17,20,36H,9-12H2,1-6H3,(H,30,33).

What are the key properties of tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 532.65 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 72725343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).