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

C29H36N4O5 — CID 67136873

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

2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 67136873) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid
• PubChem CID: 67136873
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid
• SMILES: [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H36N4O5/c1-29(2,3)21-11-19(12-23(27(21)37-4)32-10-9-20(14-32)38-16-25(35)36)24(34)15-33-13-18-7-8-22(17-5-6-17)31-26(18)28(33)30/h7-8,11-12,17,20,30H,5-6,9-10,13-16H2,1-4H3,(H,35,36)/b30-28-
• InChIKey: WGUHZUAFCFNCAZ-HYOGKJQXSA-N
• XLogP: 3.97
• TPSA: 116.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

The IUPAC name of 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid (CID 67136873) is 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

The canonical SMILES for 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

The InChIKey is WGUHZUAFCFNCAZ-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-29(2,3)21-11-19(12-23(27(21)37-4)32-10-9-20(14-32)38-16-25(35)36)24(34)15-33-13-18-7-8-22(17-5-6-17)31-26(18)28(33)30/h7-8,11-12,17,20,30H,5-6,9-10,13-16H2,1-4H3,(H,35,36)/b30-28-.

What are the key properties of 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 520.63 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 67136873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).