6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C71H82N8O20S — CID 147096808

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 147096808) has the molecular formula C71H82N8O20S and a molecular weight of 1399.54 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 147096808
• Molecular Formula: C71H82N8O20S
• Molecular Weight: 1399.54 g/mol
• Exact Mass: 1398.54
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCCC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C71H82N8O20S/c1-41-48(46-15-17-54(74-57(46)63(87)88)77-21-20-45-49(32-77)47(14-16-51(45)93-5)62(86)75-66-73-50-10-6-7-11-53(50)100-66)30-72-79(41)40-70-35-68(2)34-69(3,36-70)38-71(37-68,39-70)97-26-23-76(22-25-92-4)67(91)96-33-42-12-13-44(98-65-60(85)58(83)59(84)61(99-65)64(89)90)29-52(42)95-28-27-94-24-8-9-43(80)31-78-55(81)18-19-56(78)82/h6-7,10-19,29-30,58-61,65,83-85H,8-9,20-28,31-40H2,1-5H3,(H,87,88)(H,89,90)(H,73,75,86)/t58-,59-,60+,61-,65+,68?,69?,70?,71?/m0/s1
• InChIKey: BJWQQRDGTDSSGX-MEFGKTEZSA-N
• XLogP: 6.75
• TPSA: 359.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1399.54
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 147096808) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCCC(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is BJWQQRDGTDSSGX-MEFGKTEZSA-N. The full InChI is InChI=1S/C71H82N8O20S/c1-41-48(46-15-17-54(74-57(46)63(87)88)77-21-20-45-49(32-77)47(14-16-51(45)93-5)62(86)75-66-73-50-10-6-7-11-53(50)100-66)30-72-79(41)40-70-35-68(2)34-69(3,36-70)38-71(37-68,39-70)97-26-23-76(22-25-92-4)67(91)96-33-42-12-13-44(98-65-60(85)58(83)59(84)61(99-65)64(89)90)29-52(42)95-28-27-94-24-8-9-43(80)31-78-55(81)18-19-56(78)82/h6-7,10-19,29-30,58-61,65,83-85H,8-9,20-28,31-40H2,1-5H3,(H,87,88)(H,89,90)(H,73,75,86)/t58-,59-,60+,61-,65+,68?,69?,70?,71?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1399.54 g/mol, XLogP of 6.75, 30 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 147096808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).