6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid

C57H62N9O6S+ — CID 177020861

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid (PubChem CID 177020861) has the molecular formula C57H62N9O6S+ and a molecular weight of 1001.25 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid
• PubChem CID: 177020861
• Molecular Formula: C57H62N9O6S+
• Molecular Weight: 1001.25 g/mol
• Exact Mass: 1000.45
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid
• SMILES: Cc1cc(OC2CCC(CC[C@H](C)N3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)ccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)[nH+]c1C(=O)O
• InChI: InChI=1S/C57H61N9O6S/c1-34-31-40(18-20-41(34)42-21-23-50(59-53(42)56(70)71)66-26-25-37-7-6-8-43(46(37)33-66)54(68)61-57-58-47-9-4-5-10-49(47)73-57)72-39-16-13-36(14-17-39)12-11-35(2)64-27-29-65(30-28-64)38-15-19-44-48(32-38)63(3)62-52(44)45-22-24-51(67)60-55(45)69/h4-10,15,18-21,23,31-32,35-36,39,45H,11-14,16-17,22,24-30,33H2,1-3H3,(H,70,71)(H,58,61,68)(H,60,67,69)/p+1/t35-,36?,39?,45?/m0/s1
• InChIKey: SHLNCHLNFIEIMU-WKJSPYJVSA-O
• XLogP: 8.93
• TPSA: 176.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.25
LogP ≤ 5	8.93
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 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid (CID 177020861) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid is Cc1cc(OC2CCC(CC[C@H](C)N3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)ccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)[nH+]c1C(=O)O.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid?

The InChIKey is SHLNCHLNFIEIMU-WKJSPYJVSA-O. The full InChI is InChI=1S/C57H61N9O6S/c1-34-31-40(18-20-41(34)42-21-23-50(59-53(42)56(70)71)66-26-25-37-7-6-8-43(46(37)33-66)54(68)61-57-58-47-9-4-5-10-49(47)73-57)72-39-16-13-36(14-17-39)12-11-35(2)64-27-29-65(30-28-64)38-15-19-44-48(32-38)63(3)62-52(44)45-22-24-51(67)60-55(45)69/h4-10,15,18-21,23,31-32,35-36,39,45H,11-14,16-17,22,24-30,33H2,1-3H3,(H,70,71)(H,58,61,68)(H,60,67,69)/p+1/t35-,36?,39?,45?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid has a molecular weight of 1001.25 g/mol, XLogP of 8.93, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[(3S)-3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 177020861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).