(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine

C90H92F9N9O16 — CID 159321274

About (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine

(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine (PubChem CID 159321274) has the molecular formula C90H92F9N9O16 and a molecular weight of 1726.75 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine
• PubChem CID: 159321274
• Molecular Formula: C90H92F9N9O16
• Molecular Weight: 1726.75 g/mol
• Exact Mass: 1725.65
• IUPAC Name: (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine
• SMILES: CN1CCNCC1.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCN(C)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCN(C)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
• InChI: InChI=1S/2C30H30F3N3O5.C25H20F3NO6.C5H12N2/c2*1-35-12-14-36(15-13-35)27(38)23-24(18-6-4-3-5-7-18)29(19-8-10-20(11-9-19)30(31,32)33)28(39,26(23)37)25-21(40-2)16-34-17-22(25)41-29;1-34-16-11-29-12-17-20(16)23(33)21(30)18(22(31)32)19(13-5-3-2-4-6-13)24(23,35-17)14-7-9-15(10-8-14)25(26,27)28;1-7-4-2-6-3-5-7/h2*3-11,16-17,23-24,26,37,39H,12-15H2,1-2H3;2-12,18-19,21,30,33H,1H3,(H,31,32);6H,2-5H2,1H3/t2*23-,24-,26-,28+,29+;18-,19-,21-,23+,24+;/m111./s1
• InChIKey: LDUIRASAWUNVSS-UNXOGICFSA-N
• XLogP: 9.23
• TPSA: 315.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1726.75
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine?

The IUPAC name of (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine (CID 159321274) is (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine?

The canonical SMILES for (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine is CN1CCNCC1.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCN(C)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCN(C)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.

What is the InChIKey of (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine?

The InChIKey is LDUIRASAWUNVSS-UNXOGICFSA-N. The full InChI is InChI=1S/2C30H30F3N3O5.C25H20F3NO6.C5H12N2/c2*1-35-12-14-36(15-13-35)27(38)23-24(18-6-4-3-5-7-18)29(19-8-10-20(11-9-19)30(31,32)33)28(39,26(23)37)25-21(40-2)16-34-17-22(25)41-29;1-34-16-11-29-12-17-20(16)23(33)21(30)18(22(31)32)19(13-5-3-2-4-6-13)24(23,35-17)14-7-9-15(10-8-14)25(26,27)28;1-7-4-2-6-3-5-7/h2*3-11,16-17,23-24,26,37,39H,12-15H2,1-2H3;2-12,18-19,21,30,33H,1H3,(H,31,32);6H,2-5H2,1H3/t2*23-,24-,26-,28+,29+;18-,19-,21-,23+,24+;/m111./s1.

What are the key properties of (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine?

(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine has a molecular weight of 1726.75 g/mol, XLogP of 9.23, 12 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(4-methylpiperazin-1-yl)methanone);1-methylpiperazine is sourced from PubChem (CID 159321274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).