6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate

C120H132N16O12S2 — CID 175985270

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 175985270) has the molecular formula C120H132N16O12S2 and a molecular weight of 2054.61 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 175985270
• Molecular Formula: C120H132N16O12S2
• Molecular Weight: 2054.61 g/mol
• Exact Mass: 2052.97
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OC2CCC(CCCCN3CCC[C@@H](c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)C3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.Cc1c(OC2CCC(CCCCN3CCC[C@@H](c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)C3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C62H70N8O6S.C58H62N8O6S/c1-38-44(45-27-29-54(64-57(45)60(74)76-62(2,3)4)70-34-31-40-14-10-17-46(49(40)37-70)58(72)66-61-63-50-18-6-7-20-53(50)77-61)16-11-19-52(38)75-43-24-21-39(22-25-43)13-8-9-32-69-33-12-15-42(36-69)41-23-26-47-51(35-41)68(5)67-56(47)48-28-30-55(71)65-59(48)73;1-35-41(42-24-26-51(60-54(42)57(70)71)66-31-28-37-11-7-14-43(46(37)34-66)55(68)62-58-59-47-15-3-4-17-50(47)73-58)13-8-16-49(35)72-40-21-18-36(19-22-40)10-5-6-29-65-30-9-12-39(33-65)38-20-23-44-48(32-38)64(2)63-53(44)45-25-27-52(67)61-56(45)69/h6-7,10-11,14,16-20,23,26-27,29,35,39,42-43,48H,8-9,12-13,15,21-22,24-25,28,30-34,36-37H2,1-5H3,(H,63,66,72)(H,65,71,73);3-4,7-8,11,13-17,20,23-24,26,32,36,39-40,45H,5-6,9-10,12,18-19,21-22,25,27-31,33-34H2,1-2H3,(H,70,71)(H,59,62,68)(H,61,67,69)/t39?,42-,43?,48?;36?,39-,40?,45?/m11/s1
• InChIKey: XDSWZXHZLVCVBS-CKDPSDNISA-N
• XLogP: 22.41
• TPSA: 332.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2054.61
LogP ≤ 5	22.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (CID 175985270) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate.

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

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OC2CCC(CCCCN3CCC[C@@H](c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)C3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.Cc1c(OC2CCC(CCCCN3CCC[C@@H](c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)C3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

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

The InChIKey is XDSWZXHZLVCVBS-CKDPSDNISA-N. The full InChI is InChI=1S/C62H70N8O6S.C58H62N8O6S/c1-38-44(45-27-29-54(64-57(45)60(74)76-62(2,3)4)70-34-31-40-14-10-17-46(49(40)37-70)58(72)66-61-63-50-18-6-7-20-53(50)77-61)16-11-19-52(38)75-43-24-21-39(22-25-43)13-8-9-32-69-33-12-15-42(36-69)41-23-26-47-51(35-41)68(5)67-56(47)48-28-30-55(71)65-59(48)73;1-35-41(42-24-26-51(60-54(42)57(70)71)66-31-28-37-11-7-14-43(46(37)34-66)55(68)62-58-59-47-15-3-4-17-50(47)73-58)13-8-16-49(35)72-40-21-18-36(19-22-40)10-5-6-29-65-30-9-12-39(33-65)38-20-23-44-48(32-38)64(2)63-53(44)45-25-27-52(67)61-56(45)69/h6-7,10-11,14,16-20,23,26-27,29,35,39,42-43,48H,8-9,12-13,15,21-22,24-25,28,30-34,36-37H2,1-5H3,(H,63,66,72)(H,65,71,73);3-4,7-8,11,13-17,20,23-24,26,32,36,39-40,45H,5-6,9-10,12,18-19,21-22,25,27-31,33-34H2,1-2H3,(H,70,71)(H,59,62,68)(H,61,67,69)/t39?,42-,43?,48?;36?,39-,40?,45?/m11/s1.

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 2054.61 g/mol, XLogP of 22.41, 28 rotatable bonds, 5 hydrogen bond donors, and 25 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-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 175985270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).