(E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide

C24H29BrN4O4 — CID 87284320

About (E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide

(E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide (PubChem CID 87284320) has the molecular formula C24H29BrN4O4 and a molecular weight of 517.42 g/mol. Its IUPAC name is (E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide.

Molecular Properties

• Compound Name: (E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide
• PubChem CID: 87284320
• Molecular Formula: C24H29BrN4O4
• Molecular Weight: 517.42 g/mol
• Exact Mass: 516.14
• IUPAC Name: (E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(/C=C(\C)C(N)=O)ccc2CN1CC(=O)c1cc(OC)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C24H28N4O4.BrH/c1-13(23(26)31)8-16-7-6-14-11-28(22(25)20(14)27-16)12-18(29)15-9-17(24(2,3)4)21(30)19(10-15)32-5;/h6-10,25,30H,11-12H2,1-5H3,(H2,26,31);1H/b13-8+,25-22-
• InChIKey: HHCCSKPWHCFHBB-LLDZTBOISA-N
• XLogP: 3.58
• TPSA: 129.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide?

The IUPAC name of (E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide (CID 87284320) is (E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide.

What is the SMILES notation for (E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide?

The canonical SMILES for (E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide is Br.[H]/N=C1/c2nc(/C=C(\C)C(N)=O)ccc2CN1CC(=O)c1cc(OC)c(O)c(C(C)(C)C)c1.

What is the InChIKey of (E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide?

The InChIKey is HHCCSKPWHCFHBB-LLDZTBOISA-N. The full InChI is InChI=1S/C24H28N4O4.BrH/c1-13(23(26)31)8-16-7-6-14-11-28(22(25)20(14)27-16)12-18(29)15-9-17(24(2,3)4)21(30)19(10-15)32-5;/h6-10,25,30H,11-12H2,1-5H3,(H2,26,31);1H/b13-8+,25-22-;.

What are the key properties of (E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide?

(E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide has a molecular weight of 517.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide is sourced from PubChem (CID 87284320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).