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

C30H36N4O5 — CID 67138437

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

2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-3-oxobutyl]phenoxy]acetic acid (PubChem CID 67138437) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(2-cyclopropyl-7-imino-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-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-3-oxobutyl]phenoxy]acetic acid
• PubChem CID: 67138437
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-3-oxobutyl]phenoxy]acetic acid
• SMILES: [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)CCc1cc(OCCCC#N)c(OCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H36N4O5/c1-30(2,3)23-14-19(15-25(38-13-5-4-12-31)28(23)39-18-26(36)37)6-10-22(35)17-34-16-21-9-11-24(20-7-8-20)33-27(21)29(34)32/h9,11,14-15,20,32H,4-8,10,13,16-18H2,1-3H3,(H,36,37)/b32-29-
• InChIKey: LWDJKHPIRVBPGQ-OVXWJCGASA-N
• XLogP: 4.75
• TPSA: 136.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.75
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 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(2-cyclopropyl-7-imino-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-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-3-oxobutyl]phenoxy]acetic acid (CID 67138437) is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(2-cyclopropyl-7-imino-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-(2-cyclopropyl-7-imino-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-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-3-oxobutyl]phenoxy]acetic acid is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=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-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-3-oxobutyl]phenoxy]acetic acid?

The InChIKey is LWDJKHPIRVBPGQ-OVXWJCGASA-N. The full InChI is InChI=1S/C30H36N4O5/c1-30(2,3)23-14-19(15-25(38-13-5-4-12-31)28(23)39-18-26(36)37)6-10-22(35)17-34-16-21-9-11-24(20-7-8-20)33-27(21)29(34)32/h9,11,14-15,20,32H,4-8,10,13,16-18H2,1-3H3,(H,36,37)/b32-29-.

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

2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-3-oxobutyl]phenoxy]acetic acid has a molecular weight of 532.64 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-3-oxobutyl]phenoxy]acetic acid is sourced from PubChem (CID 67138437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).