[2-[6-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate

C30H32N8O3 — CID 167495276

About [2-[6-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate

[2-[6-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate (PubChem CID 167495276) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is [2-[6-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-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-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate
• PubChem CID: 167495276
• Molecular Formula: C30H32N8O3
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.26
• IUPAC Name: [2-[6-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-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(-c3nnc4n3-c3ccccc3CCC4)n1)C2=O
• InChI: InChI=1S/C30H32N8O3/c1-18(2)36(4)27-15-20-21(23(33-27)17-41-30(40)31-3)16-37(29(20)39)25-13-8-11-22(32-25)28-35-34-26-14-7-10-19-9-5-6-12-24(19)38(26)28/h5-6,8-9,11-13,15,18H,7,10,14,16-17H2,1-4H3,(H,31,40)
• InChIKey: XJQPWIKKPLMRFO-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[6-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-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-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate (CID 167495276) is [2-[6-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-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-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-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-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-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(-c3nnc4n3-c3ccccc3CCC4)n1)C2=O.

What is the InChIKey of [2-[6-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-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 XJQPWIKKPLMRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-18(2)36(4)27-15-20-21(23(33-27)17-41-30(40)31-3)16-37(29(20)39)25-13-8-11-22(32-25)28-35-34-26-14-7-10-19-9-5-6-12-24(19)38(26)28/h5-6,8-9,11-13,15,18H,7,10,14,16-17H2,1-4H3,(H,31,40).

What are the key properties of [2-[6-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate?

[2-[6-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-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 552.64 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-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 167495276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).