[5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium

C47H55N8O7S2+ — CID 178112986

About [5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium

[5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium (PubChem CID 178112986) has the molecular formula C47H55N8O7S2+ and a molecular weight of 908.14 g/mol. Its IUPAC name is [5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium.

Molecular Properties

• Compound Name: [5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium
• PubChem CID: 178112986
• Molecular Formula: C47H55N8O7S2+
• Molecular Weight: 908.14 g/mol
• Exact Mass: 907.36
• IUPAC Name: [5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium
• SMILES: CO[NH2+]c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C[C@@H]4Cc5ccccc5CN4C(=O)c4ccsc4)CC3)cc2OC2=CNC3(C)NC=CC3=C2)ccc1NCC1CCOCC1
• InChI: InChI=1S/C47H54N8O7S2/c1-47-36(11-15-49-47)24-39(28-50-47)62-44-25-37(54-18-16-53(17-19-54)30-38-23-33-5-3-4-6-34(33)29-55(38)46(57)35-14-22-63-31-35)7-9-41(44)45(56)52-64(58,59)40-8-10-42(43(26-40)51-60-2)48-27-32-12-20-61-21-13-32/h3-11,14-15,22,24-26,28,31-32,38,48-51H,12-13,16-21,23,27,29-30H2,1-2H3,(H,52,56)/p+1/t38-,47?/m0/s1
• InChIKey: PLGQYSVVNBPCHT-MXLMLSMVSA-O
• XLogP: 4.43
• TPSA: 170.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.14
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium?

The IUPAC name of [5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium (CID 178112986) is [5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium.

What is the SMILES notation for [5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium?

The canonical SMILES for [5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium is CO[NH2+]c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C[C@@H]4Cc5ccccc5CN4C(=O)c4ccsc4)CC3)cc2OC2=CNC3(C)NC=CC3=C2)ccc1NCC1CCOCC1.

What is the InChIKey of [5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium?

The InChIKey is PLGQYSVVNBPCHT-MXLMLSMVSA-O. The full InChI is InChI=1S/C47H54N8O7S2/c1-47-36(11-15-49-47)24-39(28-50-47)62-44-25-37(54-18-16-53(17-19-54)30-38-23-33-5-3-4-6-34(33)29-55(38)46(57)35-14-22-63-31-35)7-9-41(44)45(56)52-64(58,59)40-8-10-42(43(26-40)51-60-2)48-27-32-12-20-61-21-13-32/h3-11,14-15,22,24-26,28,31-32,38,48-51H,12-13,16-21,23,27,29-30H2,1-2H3,(H,52,56)/p+1/t38-,47?/m0/s1.

What are the key properties of [5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium?

[5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium has a molecular weight of 908.14 g/mol, XLogP of 4.43, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-[(7a-methyl-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(oxan-4-ylmethylamino)phenyl]-methoxyazanium is sourced from PubChem (CID 178112986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).