6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C69H80FN9O18S — CID 155242334

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 155242334) has the molecular formula C69H80FN9O18S and a molecular weight of 1374.51 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 155242334
• Molecular Formula: C69H80FN9O18S
• Molecular Weight: 1374.51 g/mol
• Exact Mass: 1373.53
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: CCCC1(C)CCC2CCC(Cn3ncc(-c4ccc(N5CCc6c(F)ccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)(CC2OCCNC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2OCCOCCNC(=O)CCN2C(=O)C=CC2=O)C1
• InChI: InChI=1S/C69H80FN9O18S/c1-4-21-68(3)22-17-40-18-23-69(37-68,38-79-39(2)46(34-73-79)44-12-14-53(75-57(44)63(87)88)77-26-19-43-47(35-77)45(11-13-48(43)70)62(86)76-66-74-49-7-5-6-8-52(49)98-66)33-51(40)93-29-25-72-67(91)95-36-41-9-10-42(96-65-60(85)58(83)59(84)61(97-65)64(89)90)32-50(41)94-31-30-92-28-24-71-54(80)20-27-78-55(81)15-16-56(78)82/h5-16,32,34,40,51,58-61,65,83-85H,4,17-31,33,35-38H2,1-3H3,(H,71,80)(H,72,91)(H,87,88)(H,89,90)(H,74,76,86)/t40?,51?,58-,59-,60+,61-,65+,68?,69?/m0/s1
• InChIKey: ZQVVJSGAXWBXSF-WTKGQMCMSA-N
• XLogP: 6.70
• TPSA: 362.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1374.51
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 155242334) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CCCC1(C)CCC2CCC(Cn3ncc(-c4ccc(N5CCc6c(F)ccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)(CC2OCCNC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2OCCOCCNC(=O)CCN2C(=O)C=CC2=O)C1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is ZQVVJSGAXWBXSF-WTKGQMCMSA-N. The full InChI is InChI=1S/C69H80FN9O18S/c1-4-21-68(3)22-17-40-18-23-69(37-68,38-79-39(2)46(34-73-79)44-12-14-53(75-57(44)63(87)88)77-26-19-43-47(35-77)45(11-13-48(43)70)62(86)76-66-74-49-7-5-6-8-52(49)98-66)33-51(40)93-29-25-72-67(91)95-36-41-9-10-42(96-65-60(85)58(83)59(84)61(97-65)64(89)90)32-50(41)94-31-30-92-28-24-71-54(80)20-27-78-55(81)15-16-56(78)82/h5-16,32,34,40,51,58-61,65,83-85H,4,17-31,33,35-38H2,1-3H3,(H,71,80)(H,72,91)(H,87,88)(H,89,90)(H,74,76,86)/t40?,51?,58-,59-,60+,61-,65+,68?,69?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1374.51 g/mol, XLogP of 6.70, 28 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[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]methoxycarbonylamino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155242334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).