7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

C58H61N14O6+ — CID 156652042

About 7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 156652042) has the molecular formula C58H61N14O6+ and a molecular weight of 1050.22 g/mol. Its IUPAC name is 7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 156652042
• Molecular Formula: C58H61N14O6+
• Molecular Weight: 1050.22 g/mol
• Exact Mass: 1049.49
• IUPAC Name: 7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
• SMILES: Cn1ccc2c(-c3ncc(Nc4ccc([C@@H]5CCOC5)c(CN5CC([n+]6ccc(-c7ncc(Nc8ccc([C@H]9CCOC9)c(CN9CC[C@@H](O)C9)n8)c8c7CNC8=O)c7ccn(C)c76)[C@H](O)C5)n4)c4c3CNC4=O)ccnc21
• InChI: InChI=1S/C58H60N14O6/c1-68-15-9-39-37(7-14-59-55(39)68)53-41-21-62-56(75)51(41)43(23-60-53)65-50-6-4-36(33-13-20-78-31-33)46(67-50)27-71-28-47(48(74)29-71)72-18-11-38(40-10-16-69(2)58(40)72)54-42-22-63-57(76)52(42)44(24-61-54)64-49-5-3-35(32-12-19-77-30-32)45(66-49)26-70-17-8-34(73)25-70/h3-7,9-11,14-16,18,23-24,32-34,47-48,73-74H,8,12-13,17,19-22,25-31H2,1-2H3,(H3,59,62,63,65,67,75,76)/p+1/t32-,33+,34+,47?,48+/m0/s1
• InChIKey: YQXRCQRYOCAOOW-MVKYBNCQSA-O
• XLogP: 5.23
• TPSA: 225.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1050.22
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (CID 156652042) is 7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is Cn1ccc2c(-c3ncc(Nc4ccc([C@@H]5CCOC5)c(CN5CC([n+]6ccc(-c7ncc(Nc8ccc([C@H]9CCOC9)c(CN9CC[C@@H](O)C9)n8)c8c7CNC8=O)c7ccn(C)c76)[C@H](O)C5)n4)c4c3CNC4=O)ccnc21.

What is the InChIKey of 7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The InChIKey is YQXRCQRYOCAOOW-MVKYBNCQSA-O. The full InChI is InChI=1S/C58H60N14O6/c1-68-15-9-39-37(7-14-59-55(39)68)53-41-21-62-56(75)51(41)43(23-60-53)65-50-6-4-36(33-13-20-78-31-33)46(67-50)27-71-28-47(48(74)29-71)72-18-11-38(40-10-16-69(2)58(40)72)54-42-22-63-57(76)52(42)44(24-61-54)64-49-5-3-35(32-12-19-77-30-32)45(66-49)26-70-17-8-34(73)25-70/h3-7,9-11,14-16,18,23-24,32-34,47-48,73-74H,8,12-13,17,19-22,25-31H2,1-2H3,(H3,59,62,63,65,67,75,76)/p+1/t32-,33+,34+,47?,48+/m0/s1.

What are the key properties of 7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 1050.22 g/mol, XLogP of 5.23, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[6-[[(3R)-3-hydroxy-4-[4-[7-[[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-7-ium-7-yl]pyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 156652042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).