2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol

C90H85N15O8S3 — CID 160745325

About 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol

2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol (PubChem CID 160745325) has the molecular formula C90H85N15O8S3 and a molecular weight of 1600.97 g/mol. Its IUPAC name is 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol.

Molecular Properties

• Compound Name: 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol
• PubChem CID: 160745325
• Molecular Formula: C90H85N15O8S3
• Molecular Weight: 1600.97 g/mol
• Exact Mass: 1599.59
• IUPAC Name: 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol
• SMILES: COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(C)Cc3cccc(n3)C2)c1O.COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(CC(=O)O)Cc3cccc(n3)C2)c1O.COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CNCc3cccc(n3)C2)c1O
• InChI: InChI=1S/C31H29N5O4S.C30H29N5O2S.C29H27N5O2S/c1-40-27-13-20(31-34-26-10-2-3-11-28(26)41-31)12-21(30(27)39)14-35-15-22-6-4-8-24(32-22)17-36(19-29(37)38)18-25-9-5-7-23(16-35)33-25;1-34-16-22-7-5-9-24(31-22)18-35(19-25-10-6-8-23(17-34)32-25)15-21-13-20(14-27(37-2)29(21)36)30-33-26-11-3-4-12-28(26)38-30;1-36-26-13-19(29-33-25-10-2-3-11-27(25)37-29)12-20(28(26)35)16-34-17-23-8-4-6-21(31-23)14-30-15-22-7-5-9-24(18-34)32-22/h2-13,39H,14-19H2,1H3,(H,37,38);3-14,36H,15-19H2,1-2H3;2-13,30,35H,14-18H2,1H3
• InChIKey: RWCVSBFOELNSAH-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 269.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.97
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol?

The IUPAC name of 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol (CID 160745325) is 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol.

What is the SMILES notation for 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol?

The canonical SMILES for 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol is COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(C)Cc3cccc(n3)C2)c1O.COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(CC(=O)O)Cc3cccc(n3)C2)c1O.COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CNCc3cccc(n3)C2)c1O.

What is the InChIKey of 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol?

The InChIKey is RWCVSBFOELNSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4S.C30H29N5O2S.C29H27N5O2S/c1-40-27-13-20(31-34-26-10-2-3-11-28(26)41-31)12-21(30(27)39)14-35-15-22-6-4-8-24(32-22)17-36(19-29(37)38)18-25-9-5-7-23(16-35)33-25;1-34-16-22-7-5-9-24(31-22)18-35(19-25-10-6-8-23(17-34)32-25)15-21-13-20(14-27(37-2)29(21)36)30-33-26-11-3-4-12-28(26)38-30;1-36-26-13-19(29-33-25-10-2-3-11-27(25)37-29)12-20(28(26)35)16-34-17-23-8-4-6-21(31-23)14-30-15-22-7-5-9-24(18-34)32-22/h2-13,39H,14-19H2,1H3,(H,37,38);3-14,36H,15-19H2,1-2H3;2-13,30,35H,14-18H2,1H3.

What are the key properties of 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol?

2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol has a molecular weight of 1600.97 g/mol, XLogP of 15.96, 14 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol;4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol is sourced from PubChem (CID 160745325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).