N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C60H65N9O9S — CID 166664687

About N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 166664687) has the molecular formula C60H65N9O9S and a molecular weight of 1088.30 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 166664687
• Molecular Formula: C60H65N9O9S
• Molecular Weight: 1088.30 g/mol
• Exact Mass: 1087.46
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCOCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cnn1CC12CC(C)CC3CC(C1)C32
• InChI: InChI=1S/C60H65N9O9S/c1-35-28-39-29-40-31-60(30-35,52(39)40)34-68-36(2)44(32-62-68)41-15-17-49(67-21-19-37-8-5-11-42(45(37)33-67)54(71)66-59-63-46-13-3-4-14-48(46)79-59)64-53(41)56(73)61-20-23-77-25-27-78-26-24-76-22-7-10-38-9-6-12-43-51(38)58(75)69(57(43)74)47-16-18-50(70)65-55(47)72/h3-6,8-9,11-15,17,32,35,39-40,47,52H,7,10,16,18-31,33-34H2,1-2H3,(H,61,73)(H,63,66,71)(H,65,70,72)
• InChIKey: UYDCTYONRXEVOK-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 216.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.30
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 166664687) is N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCOCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cnn1CC12CC(C)CC3CC(C1)C32.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is UYDCTYONRXEVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65N9O9S/c1-35-28-39-29-40-31-60(30-35,52(39)40)34-68-36(2)44(32-62-68)41-15-17-49(67-21-19-37-8-5-11-42(45(37)33-67)54(71)66-59-63-46-13-3-4-14-48(46)79-59)64-53(41)56(73)61-20-23-77-25-27-78-26-24-76-22-7-10-38-9-6-12-43-51(38)58(75)69(57(43)74)47-16-18-50(70)65-55(47)72/h3-6,8-9,11-15,17,32,35,39-40,47,52H,7,10,16,18-31,33-34H2,1-2H3,(H,61,73)(H,63,66,71)(H,65,70,72).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1088.30 g/mol, XLogP of 7.56, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 166664687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).