6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

C41H42N4O6S — CID 170313045

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170313045) has the molecular formula C41H42N4O6S and a molecular weight of 718.88 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170313045
• Molecular Formula: C41H42N4O6S
• Molecular Weight: 718.88 g/mol
• Exact Mass: 718.28
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: CCOC(=O)CCC1CCC(Oc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CC1
• InChI: InChI=1S/C41H42N4O6S/c1-3-50-37(46)21-16-26-14-17-28(18-15-26)51-34-12-7-9-29(25(34)2)30-19-20-36(43-38(30)40(48)49)45-23-22-27-8-6-10-31(32(27)24-45)39(47)44-41-42-33-11-4-5-13-35(33)52-41/h4-13,19-20,26,28H,3,14-18,21-24H2,1-2H3,(H,48,49)(H,42,44,47)
• InChIKey: OUHZOBWPXVOOSD-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 170313045) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-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]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is CCOC(=O)CCC1CCC(Oc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CC1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is OUHZOBWPXVOOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4O6S/c1-3-50-37(46)21-16-26-14-17-28(18-15-26)51-34-12-7-9-29(25(34)2)30-19-20-36(43-38(30)40(48)49)45-23-22-27-8-6-10-31(32(27)24-45)39(47)44-41-42-33-11-4-5-13-35(33)52-41/h4-13,19-20,26,28H,3,14-18,21-24H2,1-2H3,(H,48,49)(H,42,44,47).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 718.88 g/mol, XLogP of 8.46, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170313045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).