3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide

C53H55N11O5S — CID 170569439

About 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide

3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide (PubChem CID 170569439) has the molecular formula C53H55N11O5S and a molecular weight of 958.16 g/mol. Its IUPAC name is 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
• PubChem CID: 170569439
• Molecular Formula: C53H55N11O5S
• Molecular Weight: 958.16 g/mol
• Exact Mass: 957.41
• IUPAC Name: 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCC(=O)Nc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)cnn1CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C53H55N11O5S/c1-29-39(25-55-64(29)28-53-22-30-18-31(23-53)20-32(19-30)24-53)35-12-14-44(63-17-16-33-6-5-7-36(40(33)27-63)49(67)60-52-57-41-8-3-4-9-43(41)70-52)58-48(35)51(69)54-26-46(66)56-34-10-11-37-42(21-34)62(2)61-47(37)38-13-15-45(65)59-50(38)68/h3-12,14,21,25,30-32,38,49,67H,13,15-20,22-24,26-28H2,1-2H3,(H,54,69)(H,56,66)(H,57,60)(H,59,65,68)
• InChIKey: HXEDTAFWUREBEP-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 201.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.16
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The IUPAC name of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide (CID 170569439) is 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

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

What is the InChIKey of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The InChIKey is HXEDTAFWUREBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55N11O5S/c1-29-39(25-55-64(29)28-53-22-30-18-31(23-53)20-32(19-30)24-53)35-12-14-44(63-17-16-33-6-5-7-36(40(33)27-63)49(67)60-52-57-41-8-3-4-9-43(41)70-52)58-48(35)51(69)54-26-46(66)56-34-10-11-37-42(21-34)62(2)61-47(37)38-13-15-45(65)59-50(38)68/h3-12,14,21,25,30-32,38,49,67H,13,15-20,22-24,26-28H2,1-2H3,(H,54,69)(H,56,66)(H,57,60)(H,59,65,68).

What are the key properties of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide has a molecular weight of 958.16 g/mol, XLogP of 7.52, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 170569439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).