tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

C27H31N5O3 — CID 90356295

About tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 90356295) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
• PubChem CID: 90356295
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
• SMILES: CC(C)n1ccc2cc(-c3nc(-c4cccc5c4CCN(CC(=O)OC(C)(C)C)C5)no3)cnc21
• InChI: InChI=1S/C27H31N5O3/c1-17(2)32-12-9-18-13-20(14-28-25(18)32)26-29-24(30-35-26)22-8-6-7-19-15-31(11-10-21(19)22)16-23(33)34-27(3,4)5/h6-9,12-14,17H,10-11,15-16H2,1-5H3
• InChIKey: DWACMUPXMXDBCI-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 86.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

The IUPAC name of tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 90356295) is tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is CC(C)n1ccc2cc(-c3nc(-c4cccc5c4CCN(CC(=O)OC(C)(C)C)C5)no3)cnc21.

What is the InChIKey of tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

The InChIKey is DWACMUPXMXDBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-17(2)32-12-9-18-13-20(14-28-25(18)32)26-29-24(30-35-26)22-8-6-7-19-15-31(11-10-21(19)22)16-23(33)34-27(3,4)5/h6-9,12-14,17H,10-11,15-16H2,1-5H3.

What are the key properties of tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 473.58 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 90356295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).