6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide

C29H37N5O5 — CID 67139838

About 6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide

6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (PubChem CID 67139838) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is 6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
• PubChem CID: 67139838
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: 6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
• SMILES: [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCCC2=O)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H37N5O5/c1-7-39-22-14-18-15-33(27(30)24(18)32-25(22)28(37)31-5)16-21(35)17-12-19(29(2,3)4)26(38-6)20(13-17)34-11-9-8-10-23(34)36/h12-14,30H,7-11,15-16H2,1-6H3,(H,31,37)/b30-27-
• InChIKey: JWMVWUKLPSAIQV-IKPAITLHSA-N
• XLogP: 3.69
• TPSA: 124.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.69
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 6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The IUPAC name of 6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (CID 67139838) is 6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The canonical SMILES for 6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCCC2=O)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The InChIKey is JWMVWUKLPSAIQV-IKPAITLHSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-7-39-22-14-18-15-33(27(30)24(18)32-25(22)28(37)31-5)16-21(35)17-12-19(29(2,3)4)26(38-6)20(13-17)34-11-9-8-10-23(34)36/h12-14,30H,7-11,15-16H2,1-6H3,(H,31,37)/b30-27-.

What are the key properties of 6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-tert-butyl-4-methoxy-5-(2-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is sourced from PubChem (CID 67139838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).