6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C54H56N10O6S — CID 175633639

About 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 175633639) has the molecular formula C54H56N10O6S and a molecular weight of 973.17 g/mol. Its IUPAC name is 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 175633639
• Molecular Formula: C54H56N10O6S
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.41
• IUPAC Name: 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCCN2CC3CCC(C2)N3CC(=O)Nc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)cccc1-c1ccc(N2CCc3cccc(CNc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C54H56N10O6S/c1-32-38(39-18-20-47(58-51(39)53(68)69)63-24-22-33-8-5-9-34(42(33)30-63)27-55-54-57-43-11-3-4-13-46(43)71-54)10-6-12-45(32)70-25-7-23-62-28-36-15-16-37(29-62)64(36)31-49(66)56-35-14-17-40-44(26-35)61(2)60-50(40)41-19-21-48(65)59-52(41)67/h3-6,8-14,17-18,20,26,36-37,41H,7,15-16,19,21-25,27-31H2,1-2H3,(H,55,57)(H,56,66)(H,68,69)(H,59,65,67)
• InChIKey: ZZMOAUQMRGEDPI-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 187.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.17
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 175633639) is 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OCCCN2CC3CCC(C2)N3CC(=O)Nc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)cccc1-c1ccc(N2CCc3cccc(CNc4nc5ccccc5s4)c3C2)nc1C(=O)O.

What is the InChIKey of 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is ZZMOAUQMRGEDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N10O6S/c1-32-38(39-18-20-47(58-51(39)53(68)69)63-24-22-33-8-5-9-34(42(33)30-63)27-55-54-57-43-11-3-4-13-46(43)71-54)10-6-12-45(32)70-25-7-23-62-28-36-15-16-37(29-62)64(36)31-49(66)56-35-14-17-40-44(26-35)61(2)60-50(40)41-19-21-48(65)59-52(41)67/h3-6,8-14,17-18,20,26,36-37,41H,7,15-16,19,21-25,27-31H2,1-2H3,(H,55,57)(H,56,66)(H,68,69)(H,59,65,67).

What are the key properties of 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 973.17 g/mol, XLogP of 7.50, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175633639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).