4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid

C31H37N7O5 — CID 175589663

About 4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid

4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid (PubChem CID 175589663) has the molecular formula C31H37N7O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is 4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
• PubChem CID: 175589663
• Molecular Formula: C31H37N7O5
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.29
• IUPAC Name: 4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
• SMILES: CC(C)N(C)c1cc2c(c(CN(C)C(=O)OC(C)(C)C)n1)CN(c1cccc(-c3cncc4c3CCN4C(=O)O)n1)C2=O
• InChI: InChI=1S/C31H37N7O5/c1-18(2)36(7)27-13-20-22(24(34-27)17-35(6)30(42)43-31(3,4)5)16-38(28(20)39)26-10-8-9-23(33-26)21-14-32-15-25-19(21)11-12-37(25)29(40)41/h8-10,13-15,18H,11-12,16-17H2,1-7H3,(H,40,41)
• InChIKey: VTZDNSCTWGIGMC-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 132.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?

The IUPAC name of 4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid (CID 175589663) is 4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid.

What is the SMILES notation for 4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?

The canonical SMILES for 4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid is CC(C)N(C)c1cc2c(c(CN(C)C(=O)OC(C)(C)C)n1)CN(c1cccc(-c3cncc4c3CCN4C(=O)O)n1)C2=O.

What is the InChIKey of 4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?

The InChIKey is VTZDNSCTWGIGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5/c1-18(2)36(7)27-13-20-22(24(34-27)17-35(6)30(42)43-31(3,4)5)16-38(28(20)39)26-10-8-9-23(33-26)21-14-32-15-25-19(21)11-12-37(25)29(40)41/h8-10,13-15,18H,11-12,16-17H2,1-7H3,(H,40,41).

What are the key properties of 4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?

4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid has a molecular weight of 587.68 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 175589663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).