ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate

C33H42N4O5 — CID 67139183

About ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate

ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate (PubChem CID 67139183) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate
• PubChem CID: 67139183
• Molecular Formula: C33H42N4O5
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.32
• IUPAC Name: ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate
• SMILES: [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(=O)CC2)c(OCCCC(=O)OCC)c(C(C)(C)C)c1
• InChI: InChI=1S/C33H42N4O5/c1-5-41-29(40)7-6-16-42-31-25(33(2,3)4)17-23(18-27(31)36-14-12-24(38)13-15-36)28(39)20-37-19-22-10-11-26(21-8-9-21)35-30(22)32(37)34/h10-11,17-18,21,34H,5-9,12-16,19-20H2,1-4H3/b34-32-
• InChIKey: KYWAGWZBNTVELI-YJKCNMNRSA-N
• XLogP: 5.17
• TPSA: 112.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate?

The IUPAC name of ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate (CID 67139183) is ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate.

What is the SMILES notation for ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate?

The canonical SMILES for ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(=O)CC2)c(OCCCC(=O)OCC)c(C(C)(C)C)c1.

What is the InChIKey of ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate?

The InChIKey is KYWAGWZBNTVELI-YJKCNMNRSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-5-41-29(40)7-6-16-42-31-25(33(2,3)4)17-23(18-27(31)36-14-12-24(38)13-15-36)28(39)20-37-19-22-10-11-26(21-8-9-21)35-30(22)32(37)34/h10-11,17-18,21,34H,5-9,12-16,19-20H2,1-4H3/b34-32-.

What are the key properties of ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate?

ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate has a molecular weight of 574.72 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate is sourced from PubChem (CID 67139183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).