2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one

C21H23N3O3 — CID 131995087

About 2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one

2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 131995087) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 131995087
• Molecular Formula: C21H23N3O3
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.17
• IUPAC Name: 2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: C=C(C=C(C)C)N1Cc2nc(-c3cnc(OC)c(OC)c3)cc(C)c2C1=O
• InChI: InChI=1S/C21H23N3O3/c1-12(2)7-14(4)24-11-17-19(21(24)25)13(3)8-16(23-17)15-9-18(26-5)20(27-6)22-10-15/h7-10H,4,11H2,1-3,5-6H3
• InChIKey: DZZFKAOYOMKVGJ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 64.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 131995087) is 2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one is C=C(C=C(C)C)N1Cc2nc(-c3cnc(OC)c(OC)c3)cc(C)c2C1=O.

What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is DZZFKAOYOMKVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-12(2)7-14(4)24-11-17-19(21(24)25)13(3)8-16(23-17)15-9-18(26-5)20(27-6)22-10-15/h7-10H,4,11H2,1-3,5-6H3.

What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?

2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 365.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 131995087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).