4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide

C31H39BrN4O5 — CID 69460515

About 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide

4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide (PubChem CID 69460515) has the molecular formula C31H39BrN4O5 and a molecular weight of 627.58 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide
• PubChem CID: 69460515
• Molecular Formula: C31H39BrN4O5
• Molecular Weight: 627.58 g/mol
• Exact Mass: 626.21
• IUPAC Name: 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(=O)CC2)c(OCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H38N4O5.BrH/c1-31(2,3)23-15-21(16-25(34-12-10-22(36)11-13-34)29(23)40-14-4-5-27(38)39)26(37)18-35-17-20-8-9-24(19-6-7-19)33-28(20)30(35)32;/h8-9,15-16,19,32H,4-7,10-14,17-18H2,1-3H3,(H,38,39);1H/b32-30-
• InChIKey: QQOKBIUBPGECSF-GWLNUVCFSA-N
• XLogP: 5.27
• TPSA: 123.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide?

The IUPAC name of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide (CID 69460515) is 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide.

What is the SMILES notation for 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide?

The canonical SMILES for 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(=O)CC2)c(OCCCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide?

The InChIKey is QQOKBIUBPGECSF-GWLNUVCFSA-N. The full InChI is InChI=1S/C31H38N4O5.BrH/c1-31(2,3)23-15-21(16-25(34-12-10-22(36)11-13-34)29(23)40-14-4-5-27(38)39)26(37)18-35-17-20-8-9-24(19-6-7-19)33-28(20)30(35)32;/h8-9,15-16,19,32H,4-7,10-14,17-18H2,1-3H3,(H,38,39);1H/b32-30-;.

What are the key properties of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide?

4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide has a molecular weight of 627.58 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide is sourced from PubChem (CID 69460515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).