[2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate

C29H30N8O3 — CID 167495145

About [2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate

[2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate (PubChem CID 167495145) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is [2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate
• PubChem CID: 167495145
• Molecular Formula: C29H30N8O3
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.24
• IUPAC Name: [2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCc1nc(N(C)C(C)C)cc2c1CN(c1cccc(-c3nncn3-c3ccc4c(c3)CC4)n1)C2=O
• InChI: InChI=1S/C29H30N8O3/c1-17(2)35(4)26-13-21-22(24(33-26)15-40-29(39)30-3)14-36(28(21)38)25-7-5-6-23(32-25)27-34-31-16-37(27)20-11-10-18-8-9-19(18)12-20/h5-7,10-13,16-17H,8-9,14-15H2,1-4H3,(H,30,39)
• InChIKey: JVBNVNGOEFJCHJ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate?

The IUPAC name of [2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate (CID 167495145) is [2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate.

What is the SMILES notation for [2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate?

The canonical SMILES for [2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate is CNC(=O)OCc1nc(N(C)C(C)C)cc2c1CN(c1cccc(-c3nncn3-c3ccc4c(c3)CC4)n1)C2=O.

What is the InChIKey of [2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate?

The InChIKey is JVBNVNGOEFJCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-17(2)35(4)26-13-21-22(24(33-26)15-40-29(39)30-3)14-36(28(21)38)25-7-5-6-23(32-25)27-34-31-16-37(27)20-11-10-18-8-9-19(18)12-20/h5-7,10-13,16-17H,8-9,14-15H2,1-4H3,(H,30,39).

What are the key properties of [2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate?

[2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate has a molecular weight of 538.61 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate is sourced from PubChem (CID 167495145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).