(4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol

C40H44F3N3O4S — CID 143069945

IUPAC(4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol
SMILESCCN(CCOc1csc([C@@H]2Nc3ccc(O)cc3[C@H]3OCCC[C@H]32)c1)C[C@H]1CCC2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C40H44F3N3O4S/c1-2-46(16-18-48-28-21-35(51-23-28)37-29-9-6-17-49-38(29)32-20-26(47)11-15-34(32)45-37)22-27-12-13-30-36(24-7-4-3-5-8-24)44-33-14-10-25(40(41,42)43)19-31(33)39(30)50-27/h3-5,7-8,10-11,14-15,19-21,23,27,29-30,36-39,44-45,47H,2,6,9,12-13,16-18,22H2,1H3/t27-,29+,30?,36+,37-,38+,39+/m1/s1
InChIKeyCIMDIAZZAWOVTP-MWUZGQHYSA-N
MW719.87 g/mol
LogP9.51
Rot. Bonds9

About (4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol

(4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol (PubChem CID 143069945) has the molecular formula C40H44F3N3O4S and a molecular weight of 719.87 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol
PubChem CID143069945
Molecular FormulaC40H44F3N3O4S
Molecular Weight719.87 g/mol
Exact Mass719.30
IUPAC Name(4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol
SMILESCCN(CCOc1csc([C@@H]2Nc3ccc(O)cc3[C@H]3OCCC[C@H]32)c1)C[C@H]1CCC2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C40H44F3N3O4S/c1-2-46(16-18-48-28-21-35(51-23-28)37-29-9-6-17-49-38(29)32-20-26(47)11-15-34(32)45-37)22-27-12-13-30-36(24-7-4-3-5-8-24)44-33-14-10-25(40(41,42)43)19-31(33)39(30)50-27/h3-5,7-8,10-11,14-15,19-21,23,27,29-30,36-39,44-45,47H,2,6,9,12-13,16-18,22H2,1H3/t27-,29+,30?,36+,37-,38+,39+/m1/s1
InChIKeyCIMDIAZZAWOVTP-MWUZGQHYSA-N
XLogP9.51
TPSA75.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol?
The IUPAC name of (4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol (CID 143069945) is (4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol.
What is the SMILES notation for (4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol?
The canonical SMILES for (4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol is CCN(CCOc1csc([C@@H]2Nc3ccc(O)cc3[C@H]3OCCC[C@H]32)c1)C[C@H]1CCC2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of (4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol?
The InChIKey is CIMDIAZZAWOVTP-MWUZGQHYSA-N. The full InChI is InChI=1S/C40H44F3N3O4S/c1-2-46(16-18-48-28-21-35(51-23-28)37-29-9-6-17-49-38(29)32-20-26(47)11-15-34(32)45-37)22-27-12-13-30-36(24-7-4-3-5-8-24)44-33-14-10-25(40(41,42)43)19-31(33)39(30)50-27/h3-5,7-8,10-11,14-15,19-21,23,27,29-30,36-39,44-45,47H,2,6,9,12-13,16-18,22H2,1H3/t27-,29+,30?,36+,37-,38+,39+/m1/s1.
What are the key properties of (4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol?
(4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol has a molecular weight of 719.87 g/mol, XLogP of 9.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol is sourced from PubChem (CID 143069945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).