bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C104H97BrN8O16S4 — CID 161057861

About bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 161057861) has the molecular formula C104H97BrN8O16S4 and a molecular weight of 1923.13 g/mol. Its IUPAC name is bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• PubChem CID: 161057861
• Molecular Formula: C104H97BrN8O16S4
• Molecular Weight: 1923.13 g/mol
• Exact Mass: 1920.51
• IUPAC Name: bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• SMILES: Brc1nc2ccccc2s1.CCOC(=O)C1Cc2c(ccc(OC)c2OCc2ccccc2)CN1.CCOC(=O)C1Cc2c(ccc(OC)c2OCc2ccccc2)CN1c1nc2ccccc2s1.COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(c1nc3ccccc3s1)C2.COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(c1nc3ccccc3s1)C2
• InChI: InChI=1S/C27H26N2O4S.2C25H22N2O4S.C20H23NO4.C7H4BrNS/c1-3-32-26(30)22-15-20-19(16-29(22)27-28-21-11-7-8-12-24(21)34-27)13-14-23(31-2)25(20)33-17-18-9-5-4-6-10-18;2*1-30-21-12-11-17-14-27(25-26-19-9-5-6-10-22(19)32-25)20(24(28)29)13-18(17)23(21)31-15-16-7-3-2-4-8-16;1-3-24-20(22)17-11-16-15(12-21-17)9-10-18(23-2)19(16)25-13-14-7-5-4-6-8-14;8-7-9-5-3-1-2-4-6(5)10-7/h4-14,22H,3,15-17H2,1-2H3;2*2-12,20H,13-15H2,1H3,(H,28,29);4-10,17,21H,3,11-13H2,1-2H3;1-4H
• InChIKey: UCZLJNAYROUMRG-UHFFFAOYSA-N
• XLogP: 21.09
• TPSA: 274.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1923.13
LogP ≤ 5	21.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?

The IUPAC name of bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 161057861) is bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

What is the SMILES notation for bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?

The canonical SMILES for bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is Brc1nc2ccccc2s1.CCOC(=O)C1Cc2c(ccc(OC)c2OCc2ccccc2)CN1.CCOC(=O)C1Cc2c(ccc(OC)c2OCc2ccccc2)CN1c1nc2ccccc2s1.COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(c1nc3ccccc3s1)C2.COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(c1nc3ccccc3s1)C2.

What is the InChIKey of bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?

The InChIKey is UCZLJNAYROUMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S.2C25H22N2O4S.C20H23NO4.C7H4BrNS/c1-3-32-26(30)22-15-20-19(16-29(22)27-28-21-11-7-8-12-24(21)34-27)13-14-23(31-2)25(20)33-17-18-9-5-4-6-10-18;2*1-30-21-12-11-17-14-27(25-26-19-9-5-6-10-22(19)32-25)20(24(28)29)13-18(17)23(21)31-15-16-7-3-2-4-8-16;1-3-24-20(22)17-11-16-15(12-21-17)9-10-18(23-2)19(16)25-13-14-7-5-4-6-8-14;8-7-9-5-3-1-2-4-6(5)10-7/h4-14,22H,3,15-17H2,1-2H3;2*2-12,20H,13-15H2,1H3,(H,28,29);4-10,17,21H,3,11-13H2,1-2H3;1-4H.

What are the key properties of bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?

bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 1923.13 g/mol, XLogP of 21.09, 25 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);2-bromo-1,3-benzothiazole;ethyl 2-(1,3-benzothiazol-2-yl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 161057861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).