tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate

C44H49N5O6S — CID 170322424

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170322424) has the molecular formula C44H49N5O6S and a molecular weight of 775.97 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170322424
• Molecular Formula: C44H49N5O6S
• Molecular Weight: 775.97 g/mol
• Exact Mass: 775.34
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: CCOC(=O)CN1CC[C@@H](CCOc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c2C)C1
• InChI: InChI=1S/C44H49N5O6S/c1-6-53-39(50)27-48-22-19-29(25-48)21-24-54-36-15-10-12-31(28(36)2)32-17-18-38(46-40(32)42(52)55-44(3,4)5)49-23-20-30-11-9-13-33(34(30)26-49)41(51)47-43-45-35-14-7-8-16-37(35)56-43/h7-18,29H,6,19-27H2,1-5H3,(H,45,47,51)/t29-/m0/s1
• InChIKey: RJKSETMKIVWBIQ-LJAQVGFWSA-N
• XLogP: 8.09
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.97
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170322424) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate is CCOC(=O)CN1CC[C@@H](CCOc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c2C)C1.

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

The InChIKey is RJKSETMKIVWBIQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C44H49N5O6S/c1-6-53-39(50)27-48-22-19-29(25-48)21-24-54-36-15-10-12-31(28(36)2)32-17-18-38(46-40(32)42(52)55-44(3,4)5)49-23-20-30-11-9-13-33(34(30)26-49)41(51)47-43-45-35-14-7-8-16-37(35)56-43/h7-18,29H,6,19-27H2,1-5H3,(H,45,47,51)/t29-/m0/s1.

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 775.97 g/mol, XLogP of 8.09, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3S)-1-(2-ethoxy-2-oxoethyl)pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170322424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).