1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol

C33H39F3N2O4 — CID 70801037

IUPAC1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol
SMILESCOc1ccc(C2(O)CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4C3C=CC=CC3)CC2)cc1OC
InChIInChI=1S/C33H39F3N2O4/c1-40-28-13-9-22(19-29(28)41-2)32(39)14-16-38(17-15-32)20-24-10-11-25-30(21-6-4-3-5-7-21)37-27-12-8-23(33(34,35)36)18-26(27)31(25)42-24/h3-6,8-9,12-13,18-19,21,24-25,30-31,37,39H,7,10-11,14-17,20H2,1-2H3/t21?,24-,25+,30+,31+/m1/s1
InChIKeyKMUPECFTCVDDCS-LYFMVBMHSA-N
MW584.68 g/mol
LogP6.47
Rot. Bonds6

About 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol

1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol (PubChem CID 70801037) has the molecular formula C33H39F3N2O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol
PubChem CID70801037
Molecular FormulaC33H39F3N2O4
Molecular Weight584.68 g/mol
Exact Mass584.29
IUPAC Name1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol
SMILESCOc1ccc(C2(O)CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4C3C=CC=CC3)CC2)cc1OC
InChIInChI=1S/C33H39F3N2O4/c1-40-28-13-9-22(19-29(28)41-2)32(39)14-16-38(17-15-32)20-24-10-11-25-30(21-6-4-3-5-7-21)37-27-12-8-23(33(34,35)36)18-26(27)31(25)42-24/h3-6,8-9,12-13,18-19,21,24-25,30-31,37,39H,7,10-11,14-17,20H2,1-2H3/t21?,24-,25+,30+,31+/m1/s1
InChIKeyKMUPECFTCVDDCS-LYFMVBMHSA-N
XLogP6.47
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol?
The IUPAC name of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol (CID 70801037) is 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol.
What is the SMILES notation for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol?
The canonical SMILES for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol is COc1ccc(C2(O)CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4C3C=CC=CC3)CC2)cc1OC.
What is the InChIKey of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol?
The InChIKey is KMUPECFTCVDDCS-LYFMVBMHSA-N. The full InChI is InChI=1S/C33H39F3N2O4/c1-40-28-13-9-22(19-29(28)41-2)32(39)14-16-38(17-15-32)20-24-10-11-25-30(21-6-4-3-5-7-21)37-27-12-8-23(33(34,35)36)18-26(27)31(25)42-24/h3-6,8-9,12-13,18-19,21,24-25,30-31,37,39H,7,10-11,14-17,20H2,1-2H3/t21?,24-,25+,30+,31+/m1/s1.
What are the key properties of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol?
1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol has a molecular weight of 584.68 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol is sourced from PubChem (CID 70801037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).