6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C54H53N9O7S — CID 170321044

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170321044) has the molecular formula C54H53N9O7S and a molecular weight of 972.14 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170321044
• Molecular Formula: C54H53N9O7S
• Molecular Weight: 972.14 g/mol
• Exact Mass: 971.38
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCC[C@@H]2CC23CCN(CC(=O)Nc2ccc4c(C5CCC(=O)NC5=O)nn(C)c4c2)CC3)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C54H53N9O7S/c1-31-35(36-15-17-45(57-49(36)52(68)69)63-23-19-32-7-5-9-37(40(32)29-63)50(66)59-53-56-41-10-3-4-12-44(41)71-53)8-6-11-43(31)70-26-20-33-28-54(33)21-24-62(25-22-54)30-47(65)55-34-13-14-38-42(27-34)61(2)60-48(38)39-16-18-46(64)58-51(39)67/h3-15,17,27,33,39H,16,18-26,28-30H2,1-2H3,(H,55,65)(H,68,69)(H,56,59,66)(H,58,64,67)/t33-,39?/m1/s1
• InChIKey: QRTPGKISBVXMBC-LXJLEQQOSA-N
• XLogP: 8.10
• TPSA: 200.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.14
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
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 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 170321044) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OCC[C@@H]2CC23CCN(CC(=O)Nc2ccc4c(C5CCC(=O)NC5=O)nn(C)c4c2)CC3)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is QRTPGKISBVXMBC-LXJLEQQOSA-N. The full InChI is InChI=1S/C54H53N9O7S/c1-31-35(36-15-17-45(57-49(36)52(68)69)63-23-19-32-7-5-9-37(40(32)29-63)50(66)59-53-56-41-10-3-4-12-44(41)71-53)8-6-11-43(31)70-26-20-33-28-54(33)21-24-62(25-22-54)30-47(65)55-34-13-14-38-42(27-34)61(2)60-48(38)39-16-18-46(64)58-51(39)67/h3-15,17,27,33,39H,16,18-26,28-30H2,1-2H3,(H,55,65)(H,68,69)(H,56,59,66)(H,58,64,67)/t33-,39?/m1/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 972.14 g/mol, XLogP of 8.10, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(2S)-6-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170321044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).