2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C61H69N11O5S — CID 170322295

About 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 170322295) has the molecular formula C61H69N11O5S and a molecular weight of 1068.36 g/mol. Its IUPAC name is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 170322295
• Molecular Formula: C61H69N11O5S
• Molecular Weight: 1068.36 g/mol
• Exact Mass: 1067.52
• IUPAC Name: 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCCCCCCCCC(=O)Nc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)cnn1CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C61H69N11O5S/c1-37-47(34-63-72(37)36-61-31-38-27-39(32-61)29-40(28-38)33-61)43-20-22-52(71-26-24-41-13-12-14-44(48(41)35-71)57(75)68-60-65-49-15-9-10-16-51(49)78-60)66-56(43)59(77)62-25-11-7-5-3-4-6-8-17-53(73)64-42-18-19-45-50(30-42)70(2)69-55(45)46-21-23-54(74)67-58(46)76/h9-10,12-16,18-20,22,30,34,38-40,46H,3-8,11,17,21,23-29,31-33,35-36H2,1-2H3,(H,62,77)(H,64,73)(H,65,68,75)(H,67,74,76)
• InChIKey: WDISTCPVRFRHNW-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 198.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.36
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 170322295) is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCCCCCCCCC(=O)Nc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)cnn1CC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is WDISTCPVRFRHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H69N11O5S/c1-37-47(34-63-72(37)36-61-31-38-27-39(32-61)29-40(28-38)33-61)43-20-22-52(71-26-24-41-13-12-14-44(48(41)35-71)57(75)68-60-65-49-15-9-10-16-51(49)78-60)66-56(43)59(77)62-25-11-7-5-3-4-6-8-17-53(73)64-42-18-19-45-50(30-42)70(2)69-55(45)46-21-23-54(74)67-58(46)76/h9-10,12-16,18-20,22,30,34,38-40,46H,3-8,11,17,21,23-29,31-33,35-36H2,1-2H3,(H,62,77)(H,64,73)(H,65,68,75)(H,67,74,76).

What are the key properties of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1068.36 g/mol, XLogP of 10.79, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 170322295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).