6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C43H47N5O6S — CID 170321406

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170321406) has the molecular formula C43H47N5O6S and a molecular weight of 761.95 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-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-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170321406
• Molecular Formula: C43H47N5O6S
• Molecular Weight: 761.95 g/mol
• Exact Mass: 761.32
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: CCOC(=O)CN1CCC(C[C@H](C)COc2ccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c(C)c2)CC1
• InChI: InChI=1S/C43H47N5O6S/c1-4-53-39(49)25-47-19-16-29(17-20-47)22-27(2)26-54-31-12-13-32(28(3)23-31)33-14-15-38(45-40(33)42(51)52)48-21-18-30-8-7-9-34(35(30)24-48)41(50)46-43-44-36-10-5-6-11-37(36)55-43/h5-15,23,27,29H,4,16-22,24-26H2,1-3H3,(H,51,52)(H,44,46,50)/t27-/m0/s1
• InChIKey: MNCPFEWLJUTHHM-MHZLTWQESA-N
• XLogP: 7.86
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.95
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-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-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 170321406) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-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-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-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-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid is CCOC(=O)CN1CCC(C[C@H](C)COc2ccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c(C)c2)CC1.

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

The InChIKey is MNCPFEWLJUTHHM-MHZLTWQESA-N. The full InChI is InChI=1S/C43H47N5O6S/c1-4-53-39(49)25-47-19-16-29(17-20-47)22-27(2)26-54-31-12-13-32(28(3)23-31)33-14-15-38(45-40(33)42(51)52)48-21-18-30-8-7-9-34(35(30)24-48)41(50)46-43-44-36-10-5-6-11-37(36)55-43/h5-15,23,27,29H,4,16-22,24-26H2,1-3H3,(H,51,52)(H,44,46,50)/t27-/m0/s1.

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 761.95 g/mol, XLogP of 7.86, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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-[4-[(2S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170321406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).