[(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

C30H30F3N3O5 — CID 129138560

IUPAC[(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
SMILESCOc1cncc2c1[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
InChIInChI=1S/C30H30F3N3O5/c1-35-12-14-36(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/h3-11,16-17,23-24,26,37,39H,12-15H2,1-2H3/t23-,24-,26-,28+,29+/m1/s1
InChIKeyPKWBOXNOJKLWAJ-IDAMAFBJSA-N
MW569.58 g/mol
LogP3.13
Rot. Bonds4

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-trien-4-yl]-(4-methylpiperazin-1-yl)methanone

[(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 (PubChem CID 129138560) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 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-trien-4-yl]-(4-methylpiperazin-1-yl)methanone.

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-trien-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID129138560
Molecular FormulaC30H30F3N3O5
Molecular Weight569.58 g/mol
Exact Mass569.21
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-trien-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cncc2c1[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
InChIInChI=1S/C30H30F3N3O5/c1-35-12-14-36(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/h3-11,16-17,23-24,26,37,39H,12-15H2,1-2H3/t23-,24-,26-,28+,29+/m1/s1
InChIKeyPKWBOXNOJKLWAJ-IDAMAFBJSA-N
XLogP3.13
TPSA95.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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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-trien-4-yl]-(4-methylpiperazin-1-yl)methanone?
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-trien-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 129138560) 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-trien-4-yl]-(4-methylpiperazin-1-yl)methanone.
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-trien-4-yl]-(4-methylpiperazin-1-yl)methanone?
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-trien-4-yl]-(4-methylpiperazin-1-yl)methanone is 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.
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-trien-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PKWBOXNOJKLWAJ-IDAMAFBJSA-N. The full InChI is InChI=1S/C30H30F3N3O5/c1-35-12-14-36(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/h3-11,16-17,23-24,26,37,39H,12-15H2,1-2H3/t23-,24-,26-,28+,29+/m1/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-trien-4-yl]-(4-methylpiperazin-1-yl)methanone?
[(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 has a molecular weight of 569.58 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-trien-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 129138560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).