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

C33H44N8O3 — CID 175853768

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

[3-tert-butyl-2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-(3,5-dimethylpiperidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate (PubChem CID 175853768) has the molecular formula C33H44N8O3 and a molecular weight of 600.77 g/mol. Its IUPAC name is [3-tert-butyl-2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-(3,5-dimethylpiperidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [3-tert-butyl-2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-(3,5-dimethylpiperidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate
• PubChem CID: 175853768
• Molecular Formula: C33H44N8O3
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.35
• IUPAC Name: [3-tert-butyl-2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-(3,5-dimethylpiperidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCc1nc(N2CC(C)CC(C)C2)cc2c1C(C(C)(C)C)N(c1cccc(-c3nnc4n3C(C)(C)CC4)n1)C2=O
• InChI: InChI=1S/C33H44N8O3/c1-19-14-20(2)17-39(16-19)26-15-21-27(23(36-26)18-44-31(43)34-8)28(32(3,4)5)40(30(21)42)24-11-9-10-22(35-24)29-38-37-25-12-13-33(6,7)41(25)29/h9-11,15,19-20,28H,12-14,16-18H2,1-8H3,(H,34,43)
• InChIKey: WIFHLLFSIRJFMD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [3-tert-butyl-2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-(3,5-dimethylpiperidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate (CID 175853768) is [3-tert-butyl-2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-(3,5-dimethylpiperidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate.

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

The canonical SMILES for [3-tert-butyl-2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-(3,5-dimethylpiperidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate is CNC(=O)OCc1nc(N2CC(C)CC(C)C2)cc2c1C(C(C)(C)C)N(c1cccc(-c3nnc4n3C(C)(C)CC4)n1)C2=O.

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

The InChIKey is WIFHLLFSIRJFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O3/c1-19-14-20(2)17-39(16-19)26-15-21-27(23(36-26)18-44-31(43)34-8)28(32(3,4)5)40(30(21)42)24-11-9-10-22(35-24)29-38-37-25-12-13-33(6,7)41(25)29/h9-11,15,19-20,28H,12-14,16-18H2,1-8H3,(H,34,43).

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

[3-tert-butyl-2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-(3,5-dimethylpiperidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate has a molecular weight of 600.77 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-(3,5-dimethylpiperidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate is sourced from PubChem (CID 175853768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).