5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide

C29H41BrN4O4 — CID 67137272

About 5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide

5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide (PubChem CID 67137272) has the molecular formula C29H41BrN4O4 and a molecular weight of 589.58 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide
• PubChem CID: 67137272
• Molecular Formula: C29H41BrN4O4
• Molecular Weight: 589.58 g/mol
• Exact Mass: 588.23
• IUPAC Name: 5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(C)ccc2CN1CC(=O)c1cc(N(C)CCC)c(OCCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H40N4O4.BrH/c1-7-13-32(6)23-16-21(15-22(29(3,4)5)27(23)37-14-9-8-10-25(35)36)24(34)18-33-17-20-12-11-19(2)31-26(20)28(33)30;/h11-12,15-16,30H,7-10,13-14,17-18H2,1-6H3,(H,35,36);1H/b30-28-
• InChIKey: IBXTWFKCYJKCCR-QIRPVNSRSA-N
• XLogP: 5.77
• TPSA: 106.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	5.77
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 5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide?

The IUPAC name of 5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide (CID 67137272) is 5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide.

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

The canonical SMILES for 5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C)ccc2CN1CC(=O)c1cc(N(C)CCC)c(OCCCCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide?

The InChIKey is IBXTWFKCYJKCCR-QIRPVNSRSA-N. The full InChI is InChI=1S/C29H40N4O4.BrH/c1-7-13-32(6)23-16-21(15-22(29(3,4)5)27(23)37-14-9-8-10-25(35)36)24(34)18-33-17-20-12-11-19(2)31-26(20)28(33)30;/h11-12,15-16,30H,7-10,13-14,17-18H2,1-6H3,(H,35,36);1H/b30-28-;.

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

5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide has a molecular weight of 589.58 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 67137272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).