6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C72H87N9O20S — CID 155242278

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]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-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 155242278) has the molecular formula C72H87N9O20S and a molecular weight of 1430.60 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-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]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-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 155242278
• Molecular Formula: C72H87N9O20S
• Molecular Weight: 1430.60 g/mol
• Exact Mass: 1429.58
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: COCCN(CCOCCC1(Cn2ncc(-c3ccc(N4CCc5c(OC)ccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CC2(C)CCCC(C)(C2)C1)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C72H87N9O20S/c1-43-49(47-14-16-55(76-59(47)65(89)90)79-25-19-46-50(37-79)48(13-15-52(46)95-5)64(88)77-68-75-51-9-6-7-10-54(51)102-68)36-74-81(43)42-72(40-70(2)21-8-22-71(3,39-70)41-72)23-29-96-32-28-78(27-31-94-4)69(93)99-38-44-11-12-45(100-67-62(87)60(85)61(86)63(101-67)66(91)92)35-53(44)98-34-33-97-30-24-73-56(82)20-26-80-57(83)17-18-58(80)84/h6-7,9-18,35-36,60-63,67,85-87H,8,19-34,37-42H2,1-5H3,(H,73,82)(H,89,90)(H,91,92)(H,75,77,88)/t60-,61-,62+,63-,67+,70?,71?,72?/m0/s1
• InChIKey: YESLUCOLXWVPTK-FRDJXKCSSA-N
• XLogP: 6.54
• TPSA: 371.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1430.60
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	7
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-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]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-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 155242278) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]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-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]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-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCN(CCOCCC1(Cn2ncc(-c3ccc(N4CCc5c(OC)ccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CC2(C)CCCC(C)(C2)C1)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)CCN1C(=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-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is YESLUCOLXWVPTK-FRDJXKCSSA-N. The full InChI is InChI=1S/C72H87N9O20S/c1-43-49(47-14-16-55(76-59(47)65(89)90)79-25-19-46-50(37-79)48(13-15-52(46)95-5)64(88)77-68-75-51-9-6-7-10-54(51)102-68)36-74-81(43)42-72(40-70(2)21-8-22-71(3,39-70)41-72)23-29-96-32-28-78(27-31-94-4)69(93)99-38-44-11-12-45(100-67-62(87)60(85)61(86)63(101-67)66(91)92)35-53(44)98-34-33-97-30-24-73-56(82)20-26-80-57(83)17-18-58(80)84/h6-7,9-18,35-36,60-63,67,85-87H,8,19-34,37-42H2,1-5H3,(H,73,82)(H,89,90)(H,91,92)(H,75,77,88)/t60-,61-,62+,63-,67+,70?,71?,72?/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-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]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-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1430.60 g/mol, XLogP of 6.54, 32 rotatable bonds, 7 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-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]ethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155242278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).