4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C21H22N6O4 — CID 155279388

About 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 155279388) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 155279388
• Molecular Formula: C21H22N6O4
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.17
• IUPAC Name: 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1c(Nc2cc(OC3CCOC3)nc3c2C(=O)NC3)cccc1-c1ncn(C)n1
• InChI: InChI=1S/C21H22N6O4/c1-27-11-23-20(26-27)13-4-3-5-14(19(13)29-2)24-15-8-17(31-12-6-7-30-10-12)25-16-9-22-21(28)18(15)16/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,22,28)(H,24,25)
• InChIKey: WHXVKFRVQPQNBG-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 155279388) is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is COc1c(Nc2cc(OC3CCOC3)nc3c2C(=O)NC3)cccc1-c1ncn(C)n1.

What is the InChIKey of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The InChIKey is WHXVKFRVQPQNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-27-11-23-20(26-27)13-4-3-5-14(19(13)29-2)24-15-8-17(31-12-6-7-30-10-12)25-16-9-22-21(28)18(15)16/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,22,28)(H,24,25).

What are the key properties of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 422.45 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 155279388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).