3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid

C58H62N9O6S+ — CID 177020864

About 3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid

3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid (PubChem CID 177020864) has the molecular formula C58H62N9O6S+ and a molecular weight of 1013.26 g/mol. Its IUPAC name is 3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid
• PubChem CID: 177020864
• Molecular Formula: C58H62N9O6S+
• Molecular Weight: 1013.26 g/mol
• Exact Mass: 1012.45
• IUPAC Name: 3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid
• SMILES: Cc1cc(OC2C[C@H]3CC(CCCN4CCN(c5cccc6c(C7CCC(=O)NC7=O)nn(C)c56)CC4)C[C@H]3C2)ccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)[nH+]c1C(=O)O
• InChI: InChI=1S/C58H61N9O6S/c1-34-28-39(15-16-41(34)42-17-19-50(60-53(42)57(71)72)67-23-21-36-9-5-10-43(46(36)33-67)55(69)62-58-59-47-12-3-4-14-49(47)74-58)73-40-31-37-29-35(30-38(37)32-40)8-7-22-65-24-26-66(27-25-65)48-13-6-11-44-52(63-64(2)54(44)48)45-18-20-51(68)61-56(45)70/h3-6,9-17,19,28,35,37-38,40,45H,7-8,18,20-27,29-33H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70)/p+1/t35?,37-,38+,40?,45?
• InChIKey: FBPDSHWJNNTFDE-GTZQNZNSSA-O
• XLogP: 8.79
• TPSA: 176.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.26
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid?

The IUPAC name of 3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid (CID 177020864) is 3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid.

What is the SMILES notation for 3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid?

The canonical SMILES for 3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid is Cc1cc(OC2C[C@H]3CC(CCCN4CCN(c5cccc6c(C7CCC(=O)NC7=O)nn(C)c56)CC4)C[C@H]3C2)ccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)[nH+]c1C(=O)O.

What is the InChIKey of 3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid?

The InChIKey is FBPDSHWJNNTFDE-GTZQNZNSSA-O. The full InChI is InChI=1S/C58H61N9O6S/c1-34-28-39(15-16-41(34)42-17-19-50(60-53(42)57(71)72)67-23-21-36-9-5-10-43(46(36)33-67)55(69)62-58-59-47-12-3-4-14-49(47)74-58)73-40-31-37-29-35(30-38(37)32-40)8-7-22-65-24-26-66(27-25-65)48-13-6-11-44-52(63-64(2)54(44)48)45-18-20-51(68)61-56(45)70/h3-6,9-17,19,28,35,37-38,40,45H,7-8,18,20-27,29-33H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70)/p+1/t35?,37-,38+,40?,45?.

What are the key properties of 3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid?

3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid has a molecular weight of 1013.26 g/mol, XLogP of 8.79, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(3aS,6aR)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 177020864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).