6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide

C26H33BrN6O4 — CID 87284754

About 6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide

6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide (PubChem CID 87284754) has the molecular formula C26H33BrN6O4 and a molecular weight of 573.49 g/mol. Its IUPAC name is 6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide.

Molecular Properties

• Compound Name: 6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
• PubChem CID: 87284754
• Molecular Formula: C26H33BrN6O4
• Molecular Weight: 573.49 g/mol
• Exact Mass: 572.17
• IUPAC Name: 6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(NCC#N)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C26H32N6O4.BrH/c1-7-36-20-12-16-13-32(24(28)21(16)31-22(20)25(34)29-5)14-19(33)15-10-17(26(2,3)4)23(35-6)18(11-15)30-9-8-27;/h10-12,28,30H,7,9,13-14H2,1-6H3,(H,29,34);1H/b28-24-
• InChIKey: LWQXVRLOVODWDQ-QQBZCDAESA-N
• XLogP: 3.68
• TPSA: 140.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.49
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide?

The IUPAC name of 6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide (CID 87284754) is 6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide.

What is the SMILES notation for 6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide?

The canonical SMILES for 6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide is Br.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(NCC#N)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide?

The InChIKey is LWQXVRLOVODWDQ-QQBZCDAESA-N. The full InChI is InChI=1S/C26H32N6O4.BrH/c1-7-36-20-12-16-13-32(24(28)21(16)31-22(20)25(34)29-5)14-19(33)15-10-17(26(2,3)4)23(35-6)18(11-15)30-9-8-27;/h10-12,28,30H,7,9,13-14H2,1-6H3,(H,29,34);1H/b28-24-;.

What are the key properties of 6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide?

6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide has a molecular weight of 573.49 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide is sourced from PubChem (CID 87284754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).