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

C33H43N7O5 — CID 142706954

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

tert-butyl 4-[4-[6-(tert-butylamino)-5-[6-hydroxy-5-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 142706954) has the molecular formula C33H43N7O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-(tert-butylamino)-5-[6-hydroxy-5-(propan-2-ylcarbamoyl)-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-5-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 142706954
• Molecular Formula: C33H43N7O5
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.33
• IUPAC Name: tert-butyl 4-[4-[6-(tert-butylamino)-5-[6-hydroxy-5-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)NC(=O)c1cc2nc(-c3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc3NC(C)(C)C)oc2cc1O
• InChI: InChI=1S/C33H43N7O5/c1-19(2)36-29(42)23-14-25-27(15-26(23)41)44-30(37-25)24-13-20(16-34-28(24)38-32(3,4)5)21-17-35-40(18-21)22-9-11-39(12-10-22)31(43)45-33(6,7)8/h13-19,22,41H,9-12H2,1-8H3,(H,34,38)(H,36,42)
• InChIKey: BRQKDYPITUGVEW-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 147.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-(tert-butylamino)-5-[6-hydroxy-5-(propan-2-ylcarbamoyl)-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-5-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 142706954) is tert-butyl 4-[4-[6-(tert-butylamino)-5-[6-hydroxy-5-(propan-2-ylcarbamoyl)-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-5-(propan-2-ylcarbamoyl)-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-5-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)NC(=O)c1cc2nc(-c3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc3NC(C)(C)C)oc2cc1O.

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

The InChIKey is BRQKDYPITUGVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O5/c1-19(2)36-29(42)23-14-25-27(15-26(23)41)44-30(37-25)24-13-20(16-34-28(24)38-32(3,4)5)21-17-35-40(18-21)22-9-11-39(12-10-22)31(43)45-33(6,7)8/h13-19,22,41H,9-12H2,1-8H3,(H,34,38)(H,36,42).

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

tert-butyl 4-[4-[6-(tert-butylamino)-5-[6-hydroxy-5-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 617.75 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-(tert-butylamino)-5-[6-hydroxy-5-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142706954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).