tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate

C60H65N9O7S — CID 170320988

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170320988) has the molecular formula C60H65N9O7S and a molecular weight of 1056.30 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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170320988
• Molecular Formula: C60H65N9O7S
• Molecular Weight: 1056.30 g/mol
• Exact Mass: 1055.47
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OC2CCC(CCC(=O)N3CCN(c4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C60H65N9O7S/c1-36-40(41-24-26-50(62-54(41)58(74)76-60(2,3)4)69-30-29-38-11-8-13-42(45(38)35-69)56(72)64-59-61-46-15-6-7-18-49(46)77-59)12-10-17-48(36)75-39-22-19-37(20-23-39)21-28-52(71)68-33-31-67(32-34-68)47-16-9-14-43-53(65-66(5)55(43)47)44-25-27-51(70)63-57(44)73/h6-18,24,26,37,39,44H,19-23,25,27-35H2,1-5H3,(H,61,64,72)(H,63,70,73)
• InChIKey: CTTVFVXIWHSHCB-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 181.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.30
LogP ≤ 5	9.91
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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (CID 170320988) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OC2CCC(CCC(=O)N3CCN(c4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is CTTVFVXIWHSHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65N9O7S/c1-36-40(41-24-26-50(62-54(41)58(74)76-60(2,3)4)69-30-29-38-11-8-13-42(45(38)35-69)56(72)64-59-61-46-15-6-7-18-49(46)77-59)12-10-17-48(36)75-39-22-19-37(20-23-39)21-28-52(71)68-33-31-67(32-34-68)47-16-9-14-43-53(65-66(5)55(43)47)44-25-27-51(70)63-57(44)73/h6-18,24,26,37,39,44H,19-23,25,27-35H2,1-5H3,(H,61,64,72)(H,63,70,73).

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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1056.30 g/mol, XLogP of 9.91, 12 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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170320988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).