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

C63H76N8O13S — CID 155020881

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)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-[[2-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 155020881) has the molecular formula C63H76N8O13S and a molecular weight of 1185.41 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-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)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-[[2-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 155020881
• Molecular Formula: C63H76N8O13S
• Molecular Weight: 1185.41 g/mol
• Exact Mass: 1184.53
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: CNc1ccc(COC(=O)N(CCOC)CCOC23CC4(C)CC(C)(CC(Cn5ncc(-c6ccc(N7CCc8c(OC)ccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)c5C)(C4)C2)C3)c(CC[C@H]2C[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)c1
• InChI: InChI=1S/C63H76N8O13S/c1-37-45(43-16-18-51(67-52(43)56(75)76)70-20-19-42-46(28-70)44(15-17-49(42)81-6)55(74)68-58-66-47-9-7-8-10-50(47)85-58)27-65-71(37)36-62-31-60(2)30-61(3,32-62)34-63(33-60,35-62)83-24-22-69(21-23-80-5)59(79)82-29-39-11-13-40(64-4)25-38(39)12-14-41-26-48(72)53(73)54(84-41)57(77)78/h7-11,13,15-18,25,27,41,48,53-54,64,72-73H,12,14,19-24,26,28-36H2,1-6H3,(H,75,76)(H,77,78)(H,66,68,74)/t41-,48+,53-,54-,60?,61?,62?,63?/m0/s1
• InChIKey: UNGBEHWKKMYBGT-ZLRCWCIYSA-N
• XLogP: 8.74
• TPSA: 269.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1185.41
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)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-[[2-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 155020881) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)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-[[2-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)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-[[2-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CNc1ccc(COC(=O)N(CCOC)CCOC23CC4(C)CC(C)(CC(Cn5ncc(-c6ccc(N7CCc8c(OC)ccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)c5C)(C4)C2)C3)c(CC[C@H]2C[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)c1.

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-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is UNGBEHWKKMYBGT-ZLRCWCIYSA-N. The full InChI is InChI=1S/C63H76N8O13S/c1-37-45(43-16-18-51(67-52(43)56(75)76)70-20-19-42-46(28-70)44(15-17-49(42)81-6)55(74)68-58-66-47-9-7-8-10-50(47)85-58)27-65-71(37)36-62-31-60(2)30-61(3,32-62)34-63(33-60,35-62)83-24-22-69(21-23-80-5)59(79)82-29-39-11-13-40(64-4)25-38(39)12-14-41-26-48(72)53(73)54(84-41)57(77)78/h7-11,13,15-18,25,27,41,48,53-54,64,72-73H,12,14,19-24,26,28-36H2,1-6H3,(H,75,76)(H,77,78)(H,66,68,74)/t41-,48+,53-,54-,60?,61?,62?,63?/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-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)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-[[2-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)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 1185.41 g/mol, XLogP of 8.74, 22 rotatable bonds, 6 hydrogen bond donors, and 18 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-[2-[(2S,4R,5S,6S)-6-carboxy-4,5-dihydroxyoxan-2-yl]ethyl]-4-(methylamino)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 155020881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).