6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C46H54N6O6S — CID 176887081

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 176887081) has the molecular formula C46H54N6O6S and a molecular weight of 819.04 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-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]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 176887081
• Molecular Formula: C46H54N6O6S
• Molecular Weight: 819.04 g/mol
• Exact Mass: 818.38
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: CCOC(=O)CN1[C@H](C)CN(CCOc2cccc(-c3c(C(C)(C)C)cc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)C[C@@H]1C
• InChI: InChI=1S/C46H54N6O6S/c1-8-57-40(53)27-52-28(2)24-50(25-29(52)3)21-22-58-37-17-12-14-32(30(37)4)41-35(46(5,6)7)23-39(48-42(41)44(55)56)51-20-19-31-13-11-15-33(34(31)26-51)43(54)49-45-47-36-16-9-10-18-38(36)59-45/h9-18,23,28-29H,8,19-22,24-27H2,1-7H3,(H,55,56)(H,47,49,54)/t28-,29+
• InChIKey: NOGJUMDMFZDFFG-ISILISOKSA-N
• XLogP: 7.81
• TPSA: 137.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.04
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-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]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 176887081) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-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]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-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]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid is CCOC(=O)CN1[C@H](C)CN(CCOc2cccc(-c3c(C(C)(C)C)cc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)C[C@@H]1C.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is NOGJUMDMFZDFFG-ISILISOKSA-N. The full InChI is InChI=1S/C46H54N6O6S/c1-8-57-40(53)27-52-28(2)24-50(25-29(52)3)21-22-58-37-17-12-14-32(30(37)4)41-35(46(5,6)7)23-39(48-42(41)44(55)56)51-20-19-31-13-11-15-33(34(31)26-51)43(54)49-45-47-36-16-9-10-18-38(36)59-45/h9-18,23,28-29H,8,19-22,24-27H2,1-7H3,(H,55,56)(H,47,49,54)/t28-,29+.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 819.04 g/mol, XLogP of 7.81, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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]-4-tert-butyl-3-[3-[2-[(3R,5S)-4-(2-ethoxy-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176887081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).