tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate

C65H81BrN6O9S — CID 170323632

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate (PubChem CID 170323632) has the molecular formula C65H81BrN6O9S and a molecular weight of 1202.37 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
• PubChem CID: 170323632
• Molecular Formula: C65H81BrN6O9S
• Molecular Weight: 1202.37 g/mol
• Exact Mass: 1200.50
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCC(CCCOc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c2C)CC1.CCOC(=O)CN1CCC(CCCOc2cccc(Br)c2C)CC1
• InChI: InChI=1S/C46H53N5O6S.C19H28BrNO3/c1-6-55-41(52)29-50-24-21-31(22-25-50)12-11-27-56-38-17-10-14-33(30(38)2)34-19-20-40(48-42(34)44(54)57-46(3,4)5)51-26-23-32-13-9-15-35(36(32)28-51)43(53)49-45-47-37-16-7-8-18-39(37)58-45;1-3-23-19(22)14-21-11-9-16(10-12-21)6-5-13-24-18-8-4-7-17(20)15(18)2/h7-10,13-20,31H,6,11-12,21-29H2,1-5H3,(H,47,49,53);4,7-8,16H,3,5-6,9-14H2,1-2H3
• InChIKey: CFSJWRMYXJIGMW-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 161.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.37
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate (CID 170323632) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate.

What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(CCCOc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c2C)CC1.CCOC(=O)CN1CCC(CCCOc2cccc(Br)c2C)CC1.

What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate?

The InChIKey is CFSJWRMYXJIGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N5O6S.C19H28BrNO3/c1-6-55-41(52)29-50-24-21-31(22-25-50)12-11-27-56-38-17-10-14-33(30(38)2)34-19-20-40(48-42(34)44(54)57-46(3,4)5)51-26-23-32-13-9-15-35(36(32)28-51)43(53)49-45-47-37-16-7-8-18-39(37)58-45;1-3-23-19(22)14-21-11-9-16(10-12-21)6-5-13-24-18-8-4-7-17(20)15(18)2/h7-10,13-20,31H,6,11-12,21-29H2,1-5H3,(H,47,49,53);4,7-8,16H,3,5-6,9-14H2,1-2H3.

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate has a molecular weight of 1202.37 g/mol, XLogP of 13.06, 21 rotatable bonds, 1 hydrogen bond donors, and 15 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-[3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate;ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate is sourced from PubChem (CID 170323632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).