(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C113H122Br3N9O21 — CID 158046307

About (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 158046307) has the molecular formula C113H122Br3N9O21 and a molecular weight of 2181.97 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
• PubChem CID: 158046307
• Molecular Formula: C113H122Br3N9O21
• Molecular Weight: 2181.97 g/mol
• Exact Mass: 2177.63
• IUPAC Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
• SMILES: COCCN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COCCN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COCCN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COCCN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C29H31N3O5.C28H29BrN2O6.2C28H31BrN2O5/c1-32(13-14-35-2)18-22-25(20-7-5-4-6-8-20)29(21-11-9-19(15-30)10-12-21)28(34,27(22)33)26-23(36-3)16-31-17-24(26)37-29;1-31(13-14-35-2)26(33)22-23(17-7-5-4-6-8-17)28(18-9-11-19(29)12-10-18)27(34,25(22)32)24-20(36-3)15-30-16-21(24)37-28;2*1-31(13-14-34-2)17-21-24(18-7-5-4-6-8-18)28(19-9-11-20(29)12-10-19)27(33,26(21)32)25-22(35-3)15-30-16-23(25)36-28/h4-12,16-17,22,25,27,33-34H,13-14,18H2,1-3H3;4-12,15-16,22-23,25,32,34H,13-14H2,1-3H3;2*4-12,15-16,21,24,26,32-33H,13-14,17H2,1-3H3/t22-,25-,27-,28+,29+;22-,23-,25-,27+,28+;2*21-,24-,26-,27+,28+/m1111/s1
• InChIKey: FIYLHWRSQXTDFJ-USJBRSEWSA-N
• XLogP: 13.36
• TPSA: 377.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2181.97
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?

The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 158046307) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?

The canonical SMILES for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is COCCN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COCCN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COCCN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COCCN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1.

What is the InChIKey of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?

The InChIKey is FIYLHWRSQXTDFJ-USJBRSEWSA-N. The full InChI is InChI=1S/C29H31N3O5.C28H29BrN2O6.2C28H31BrN2O5/c1-32(13-14-35-2)18-22-25(20-7-5-4-6-8-20)29(21-11-9-19(15-30)10-12-21)28(34,27(22)33)26-23(36-3)16-31-17-24(26)37-29;1-31(13-14-35-2)26(33)22-23(17-7-5-4-6-8-17)28(18-9-11-19(29)12-10-18)27(34,25(22)32)24-20(36-3)15-30-16-21(24)37-28;2*1-31(13-14-34-2)17-21-24(18-7-5-4-6-8-18)28(19-9-11-20(29)12-10-19)27(33,26(21)32)25-22(35-3)15-30-16-23(25)36-28/h4-12,16-17,22,25,27,33-34H,13-14,18H2,1-3H3;4-12,15-16,22-23,25,32,34H,13-14H2,1-3H3;2*4-12,15-16,21,24,26,32-33H,13-14,17H2,1-3H3/t22-,25-,27-,28+,29+;22-,23-,25-,27+,28+;2*21-,24-,26-,27+,28+/m1111/s1.

What are the key properties of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 2181.97 g/mol, XLogP of 13.36, 31 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 158046307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).