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

C60H66N8O6S — CID 176655937

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]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-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 176655937) has the molecular formula C60H66N8O6S and a molecular weight of 1027.30 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-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]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-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 176655937
• Molecular Formula: C60H66N8O6S
• Molecular Weight: 1027.30 g/mol
• Exact Mass: 1026.48
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OC2CCC(CCCN3CC[C@@H](c4cccc5c([C@@H]6CCC(=O)NC6=O)nn(C)c45)C3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C60H66N8O6S/c1-36-41(43-25-27-51(62-54(43)58(72)74-60(2,3)4)68-33-30-38-13-8-16-44(47(38)35-68)56(70)64-59-61-48-18-6-7-20-50(48)75-59)14-10-19-49(36)73-40-23-21-37(22-24-40)12-11-31-67-32-29-39(34-67)42-15-9-17-45-53(65-66(5)55(42)45)46-26-28-52(69)63-57(46)71/h6-10,13-20,25,27,37,39-40,46H,11-12,21-24,26,28-35H2,1-5H3,(H,61,64,70)(H,63,69,71)/t37?,39-,40?,46+/m1/s1
• InChIKey: NNWIHEIOEXTMTA-ZRZWWFBNSA-N
• XLogP: 11.05
• TPSA: 160.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.30
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]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-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (CID 176655937) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]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-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]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-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OC2CCC(CCCN3CC[C@@H](c4cccc5c([C@@H]6CCC(=O)NC6=O)nn(C)c45)C3)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-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is NNWIHEIOEXTMTA-ZRZWWFBNSA-N. The full InChI is InChI=1S/C60H66N8O6S/c1-36-41(43-25-27-51(62-54(43)58(72)74-60(2,3)4)68-33-30-38-13-8-16-44(47(38)35-68)56(70)64-59-61-48-18-6-7-20-50(48)75-59)14-10-19-49(36)73-40-23-21-37(22-24-40)12-11-31-67-32-29-39(34-67)42-15-9-17-45-53(65-66(5)55(42)45)46-26-28-52(69)63-57(46)71/h6-10,13-20,25,27,37,39-40,46H,11-12,21-24,26,28-35H2,1-5H3,(H,61,64,70)(H,63,69,71)/t37?,39-,40?,46+/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-[3-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]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-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1027.30 g/mol, XLogP of 11.05, 13 rotatable bonds, 2 hydrogen bond donors, and 13 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-[(3S)-3-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 176655937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).