tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

C78H81BN8O12S2 — CID 174144672

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (PubChem CID 174144672) has the molecular formula C78H81BN8O12S2 and a molecular weight of 1397.50 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-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
• PubChem CID: 174144672
• Molecular Formula: C78H81BN8O12S2
• Molecular Weight: 1397.50 g/mol
• Exact Mass: 1396.55
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1B1OC(C)(C)C(C)(C)O1.COC(=O)Cc1ccc(OCCOc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c2C)cc1
• InChI: InChI=1S/C45H44N4O7S.C33H37BN4O5S/c1-28-32(11-9-14-37(28)55-25-24-54-31-18-16-29(17-19-31)26-40(50)53-5)33-20-21-39(47-41(33)43(52)56-45(2,3)4)49-23-22-30-10-8-12-34(35(30)27-49)42(51)48-44-46-36-13-6-7-15-38(36)57-44;1-31(2,3)41-29(40)27-23(34-42-32(4,5)33(6,7)43-34)15-16-26(36-27)38-18-17-20-11-10-12-21(22(20)19-38)28(39)37-30-35-24-13-8-9-14-25(24)44-30/h6-21H,22-27H2,1-5H3,(H,46,48,51);8-16H,17-19H2,1-7H3,(H,35,37,39)
• InChIKey: FGIHPBGPGMJWIW-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 232.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.50
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (CID 174144672) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1B1OC(C)(C)C(C)(C)O1.COC(=O)Cc1ccc(OCCOc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)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-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?

The InChIKey is FGIHPBGPGMJWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N4O7S.C33H37BN4O5S/c1-28-32(11-9-14-37(28)55-25-24-54-31-18-16-29(17-19-31)26-40(50)53-5)33-20-21-39(47-41(33)43(52)56-45(2,3)4)49-23-22-30-10-8-12-34(35(30)27-49)42(51)48-44-46-36-13-6-7-15-38(36)57-44;1-31(2,3)41-29(40)27-23(34-42-32(4,5)33(6,7)43-34)15-16-26(36-27)38-18-17-20-11-10-12-21(22(20)19-38)28(39)37-30-35-24-13-8-9-14-25(24)44-30/h6-21H,22-27H2,1-5H3,(H,46,48,51);8-16H,17-19H2,1-7H3,(H,35,37,39).

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-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate has a molecular weight of 1397.50 g/mol, XLogP of 14.37, 17 rotatable bonds, 2 hydrogen bond donors, and 20 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-[4-(2-methoxy-2-oxoethyl)phenoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 174144672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).