tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2R)-4-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperazin-1-yl]butan-2-yl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate

C61H69N9O6S — CID 176655974

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2R)-4-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperazin-1-yl]butan-2-yl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2R)-4-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperazin-1-yl]butan-2-yl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 176655974) has the molecular formula C61H69N9O6S and a molecular weight of 1056.35 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2R)-4-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperazin-1-yl]butan-2-yl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2R)-4-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperazin-1-yl]butan-2-yl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 176655974
• Molecular Formula: C61H69N9O6S
• Molecular Weight: 1056.35 g/mol
• Exact Mass: 1055.51
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2R)-4-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperazin-1-yl]butan-2-yl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OC2CCC([C@H](C)CCN3CCN(c4ccc5c([C@H]6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C61H69N9O6S/c1-37(27-29-68-31-33-69(34-32-68)41-19-22-46-50(35-41)67(6)66-55(46)47-24-26-54(71)64-58(47)73)39-17-20-42(21-18-39)75-51-15-10-12-43(38(51)2)44-23-25-53(63-56(44)59(74)76-61(3,4)5)70-30-28-40-11-9-13-45(48(40)36-70)57(72)65-60-62-49-14-7-8-16-52(49)77-60/h7-16,19,22-23,25,35,37,39,42,47H,17-18,20-21,24,26-34,36H2,1-6H3,(H,62,65,72)(H,64,71,73)/t37-,39?,42?,47-/m1/s1
• InChIKey: ATWQRMKZWAOAMP-QCMCTRSESA-N
• XLogP: 10.63
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.35
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2R)-4-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperazin-1-yl]butan-2-yl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2R)-4-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperazin-1-yl]butan-2-yl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (CID 176655974) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2R)-4-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperazin-1-yl]butan-2-yl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate.

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

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2R)-4-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperazin-1-yl]butan-2-yl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OC2CCC([C@H](C)CCN3CCN(c4ccc5c([C@H]6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

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

The InChIKey is ATWQRMKZWAOAMP-QCMCTRSESA-N. The full InChI is InChI=1S/C61H69N9O6S/c1-37(27-29-68-31-33-69(34-32-68)41-19-22-46-50(35-41)67(6)66-55(46)47-24-26-54(71)64-58(47)73)39-17-20-42(21-18-39)75-51-15-10-12-43(38(51)2)44-23-25-53(63-56(44)59(74)76-61(3,4)5)70-30-28-40-11-9-13-45(48(40)36-70)57(72)65-60-62-49-14-7-8-16-52(49)77-60/h7-16,19,22-23,25,35,37,39,42,47H,17-18,20-21,24,26-34,36H2,1-6H3,(H,62,65,72)(H,64,71,73)/t37-,39?,42?,47-/m1/s1.

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2R)-4-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperazin-1-yl]butan-2-yl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1056.35 g/mol, XLogP of 10.63, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2R)-4-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperazin-1-yl]butan-2-yl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 176655974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).