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

C30H39BrN4O4 — CID 67139147

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

4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]butanoic acid;hydrobromide (PubChem CID 67139147) has the molecular formula C30H39BrN4O4 and a molecular weight of 599.57 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-pyrrolidin-1-ylphenoxy]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-pyrrolidin-1-ylphenoxy]butanoic acid;hydrobromide
• PubChem CID: 67139147
• Molecular Formula: C30H39BrN4O4
• Molecular Weight: 599.57 g/mol
• Exact Mass: 598.22
• IUPAC Name: 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]butanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCCC2)c(OCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H38N4O4.BrH/c1-30(2,3)22-15-21(16-24(33-12-4-5-13-33)28(22)38-14-6-7-26(36)37)25(35)18-34-17-20-10-11-23(19-8-9-19)32-27(20)29(34)31;/h10-11,15-16,19,31H,4-9,12-14,17-18H2,1-3H3,(H,36,37);1H/b31-29-
• InChIKey: OFEFMFDPNFDZCA-QIXZSFSWSA-N
• XLogP: 5.70
• TPSA: 106.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-pyrrolidin-1-ylphenoxy]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-pyrrolidin-1-ylphenoxy]butanoic acid;hydrobromide (CID 67139147) is 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]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-pyrrolidin-1-ylphenoxy]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-pyrrolidin-1-ylphenoxy]butanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCCC2)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-pyrrolidin-1-ylphenoxy]butanoic acid;hydrobromide?

The InChIKey is OFEFMFDPNFDZCA-QIXZSFSWSA-N. The full InChI is InChI=1S/C30H38N4O4.BrH/c1-30(2,3)22-15-21(16-24(33-12-4-5-13-33)28(22)38-14-6-7-26(36)37)25(35)18-34-17-20-10-11-23(19-8-9-19)32-27(20)29(34)31;/h10-11,15-16,19,31H,4-9,12-14,17-18H2,1-3H3,(H,36,37);1H/b31-29-;.

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-pyrrolidin-1-ylphenoxy]butanoic acid;hydrobromide?

4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]butanoic acid;hydrobromide has a molecular weight of 599.57 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyrrolidin-1-ylphenoxy]butanoic acid;hydrobromide is sourced from PubChem (CID 67139147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).