2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid

C31H39N5O7 — CID 67137339

About 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid

2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid (PubChem CID 67137339) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid
• PubChem CID: 67137339
• Molecular Formula: C31H39N5O7
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.28
• IUPAC Name: 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid
• SMILES: [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)CCc1cc(OCCCC#N)c(OCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H39N5O7/c1-6-41-23-15-20-16-36(29(33)26(20)35-27(23)30(40)34-5)17-21(37)10-9-19-13-22(31(2,3)4)28(43-18-25(38)39)24(14-19)42-12-8-7-11-32/h13-15,33H,6-10,12,16-18H2,1-5H3,(H,34,40)(H,38,39)/b33-29-
• InChIKey: MBOORIRULRZFKS-IYOYZZHUSA-N
• XLogP: 3.63
• TPSA: 174.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid (CID 67137339) is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid is [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)CCc1cc(OCCCC#N)c(OCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid?

The InChIKey is MBOORIRULRZFKS-IYOYZZHUSA-N. The full InChI is InChI=1S/C31H39N5O7/c1-6-41-23-15-20-16-36(29(33)26(20)35-27(23)30(40)34-5)17-21(37)10-9-19-13-22(31(2,3)4)28(43-18-25(38)39)24(14-19)42-12-8-7-11-32/h13-15,33H,6-10,12,16-18H2,1-5H3,(H,34,40)(H,38,39)/b33-29-.

What are the key properties of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid?

2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid has a molecular weight of 593.68 g/mol, XLogP of 3.63, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxobutyl]phenoxy]acetic acid is sourced from PubChem (CID 67137339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).