tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate

C31H40N8O3 — CID 167495274

About tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate (PubChem CID 167495274) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
• PubChem CID: 167495274
• Molecular Formula: C31H40N8O3
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.32
• IUPAC Name: tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
• SMILES: C[C@@H]1CCCN1c1cc2c(c(CN(C)C(=O)OC(C)(C)C)n1)CN(c1cccc(-c3nnc4n3C(C)(C)CC4)n1)C2=O
• InChI: InChI=1S/C31H40N8O3/c1-19-10-9-15-37(19)26-16-20-21(23(33-26)18-36(7)29(41)42-30(2,3)4)17-38(28(20)40)24-12-8-11-22(32-24)27-35-34-25-13-14-31(5,6)39(25)27/h8,11-12,16,19H,9-10,13-15,17-18H2,1-7H3/t19-/m1/s1
• InChIKey: FGXKVJKIWBMXNH-LJQANCHMSA-N
• XLogP: 4.93
• TPSA: 109.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate (CID 167495274) is tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate is C[C@@H]1CCCN1c1cc2c(c(CN(C)C(=O)OC(C)(C)C)n1)CN(c1cccc(-c3nnc4n3C(C)(C)CC4)n1)C2=O.

What is the InChIKey of tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?

The InChIKey is FGXKVJKIWBMXNH-LJQANCHMSA-N. The full InChI is InChI=1S/C31H40N8O3/c1-19-10-9-15-37(19)26-16-20-21(23(33-26)18-36(7)29(41)42-30(2,3)4)17-38(28(20)40)24-12-8-11-22(32-24)27-35-34-25-13-14-31(5,6)39(25)27/h8,11-12,16,19H,9-10,13-15,17-18H2,1-7H3/t19-/m1/s1.

What are the key properties of tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 572.71 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 167495274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).