tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate

C28H33N5O3 — CID 167623879

About tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate

tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate (PubChem CID 167623879) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate
• PubChem CID: 167623879
• Molecular Formula: C28H33N5O3
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.26
• IUPAC Name: tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate
• SMILES: Cc1nn(C)c(C)c1-c1nc2nccc(-c3ccc4c(c3)OCCCC4CC(=O)OC(C)(C)C)c2[nH]1
• InChI: InChI=1S/C28H33N5O3/c1-16-24(17(2)33(6)32-16)26-30-25-21(11-12-29-27(25)31-26)19-9-10-20-18(8-7-13-35-22(20)14-19)15-23(34)36-28(3,4)5/h9-12,14,18H,7-8,13,15H2,1-6H3,(H,29,30,31)
• InChIKey: PCTFBKYGTQOPTI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate?

The IUPAC name of tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate (CID 167623879) is tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate.

What is the SMILES notation for tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate?

The canonical SMILES for tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate is Cc1nn(C)c(C)c1-c1nc2nccc(-c3ccc4c(c3)OCCCC4CC(=O)OC(C)(C)C)c2[nH]1.

What is the InChIKey of tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate?

The InChIKey is PCTFBKYGTQOPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-16-24(17(2)33(6)32-16)26-30-25-21(11-12-29-27(25)31-26)19-9-10-20-18(8-7-13-35-22(20)14-19)15-23(34)36-28(3,4)5/h9-12,14,18H,7-8,13,15H2,1-6H3,(H,29,30,31).

What are the key properties of tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate?

tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate has a molecular weight of 487.60 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate is sourced from PubChem (CID 167623879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).