tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate

C28H36N8O4 — CID 167495121

About tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-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 167495121) has the molecular formula C28H36N8O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-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: tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-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: 167495121
• Molecular Formula: C28H36N8O4
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.29
• IUPAC Name: tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
• SMILES: CC(C)N(C)c1cc2c(c(CN(C)C(=O)OC(C)(C)C)n1)CN(c1cccc(-c3nnc4n3CCOC4)n1)C2=O
• InChI: InChI=1S/C28H36N8O4/c1-17(2)34(7)23-13-18-19(21(30-23)15-33(6)27(38)40-28(3,4)5)14-36(26(18)37)22-10-8-9-20(29-22)25-32-31-24-16-39-12-11-35(24)25/h8-10,13,17H,11-12,14-16H2,1-7H3
• InChIKey: SUCHZIQVFSZJMW-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 118.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-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 tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate (CID 167495121) is tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-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 tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-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 tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate is CC(C)N(C)c1cc2c(c(CN(C)C(=O)OC(C)(C)C)n1)CN(c1cccc(-c3nnc4n3CCOC4)n1)C2=O.

What is the InChIKey of tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-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 SUCHZIQVFSZJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4/c1-17(2)34(7)23-13-18-19(21(30-23)15-33(6)27(38)40-28(3,4)5)14-36(26(18)37)22-10-8-9-20(29-22)25-32-31-24-16-39-12-11-35(24)25/h8-10,13,17H,11-12,14-16H2,1-7H3.

What are the key properties of tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-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 548.65 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-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 167495121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).