dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate

C59H57N6O9P — CID 131747980

About dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate

dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate (PubChem CID 131747980) has the molecular formula C59H57N6O9P and a molecular weight of 1025.11 g/mol. Its IUPAC name is dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate
• PubChem CID: 131747980
• Molecular Formula: C59H57N6O9P
• Molecular Weight: 1025.11 g/mol
• Exact Mass: 1024.39
• IUPAC Name: dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate
• SMILES: Cn1ccc2cc(N(C(=O)c3cn(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCO5)c4c3CCCC4)c3ccc(OP(=O)(OCc4ccccc4)OCc4ccccc4)cc3)cnc21
• InChI: InChI=1S/C59H57N6O9P/c1-61-25-24-44-31-47(34-60-57(44)61)65(46-20-22-49(23-21-46)74-75(68,72-38-41-12-4-2-5-13-41)73-39-42-14-6-3-7-15-42)59(67)52-37-64(53-19-11-10-18-50(52)53)54-33-56-55(70-40-71-56)32-51(54)58(66)63-35-45-17-9-8-16-43(45)30-48(63)36-62-26-28-69-29-27-62/h2-9,12-17,20-25,31-34,37,48H,10-11,18-19,26-30,35-36,38-40H2,1H3/t48-/m0/s1
• InChIKey: HTRTVTUJUVJLHF-DYVQZXGMSA-N
• XLogP: 10.77
• TPSA: 139.06 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.11
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate?

The IUPAC name of dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate (CID 131747980) is dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate.

What is the SMILES notation for dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate?

The canonical SMILES for dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate is Cn1ccc2cc(N(C(=O)c3cn(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCO5)c4c3CCCC4)c3ccc(OP(=O)(OCc4ccccc4)OCc4ccccc4)cc3)cnc21.

What is the InChIKey of dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate?

The InChIKey is HTRTVTUJUVJLHF-DYVQZXGMSA-N. The full InChI is InChI=1S/C59H57N6O9P/c1-61-25-24-44-31-47(34-60-57(44)61)65(46-20-22-49(23-21-46)74-75(68,72-38-41-12-4-2-5-13-41)73-39-42-14-6-3-7-15-42)59(67)52-37-64(53-19-11-10-18-50(52)53)54-33-56-55(70-40-71-56)32-51(54)58(66)63-35-45-17-9-8-16-43(45)30-48(63)36-62-26-28-69-29-27-62/h2-9,12-17,20-25,31-34,37,48H,10-11,18-19,26-30,35-36,38-40H2,1H3/t48-/m0/s1.

What are the key properties of dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate?

dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate has a molecular weight of 1025.11 g/mol, XLogP of 10.77, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate is sourced from PubChem (CID 131747980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).