tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C33H37N5O6 — CID 46256768

About tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 46256768) has the molecular formula C33H37N5O6 and a molecular weight of 599.69 g/mol. Its IUPAC name is tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 46256768
• Molecular Formula: C33H37N5O6
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.27
• IUPAC Name: tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)Nc4ccc5c(c4)OCCO5)cn3n2)cc1
• InChI: InChI=1S/C33H37N5O6/c1-5-41-24-9-6-21(7-10-24)26-19-29-35-30(22-12-14-37(15-13-22)32(40)44-33(2,3)4)25(20-38(29)36-26)31(39)34-23-8-11-27-28(18-23)43-17-16-42-27/h6-11,18-20,22H,5,12-17H2,1-4H3,(H,34,39)
• InChIKey: IKQGTBPSWXBVTH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 46256768) is tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)Nc4ccc5c(c4)OCCO5)cn3n2)cc1.

What is the InChIKey of tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is IKQGTBPSWXBVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O6/c1-5-41-24-9-6-21(7-10-24)26-19-29-35-30(22-12-14-37(15-13-22)32(40)44-33(2,3)4)25(20-38(29)36-26)31(39)34-23-8-11-27-28(18-23)43-17-16-42-27/h6-11,18-20,22H,5,12-17H2,1-4H3,(H,34,39).

What are the key properties of tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 599.69 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46256768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).