10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

C21H30F3NO5 — CID 177251822

IUPAC10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCOc1cc2c(cc1OC[C@H](O)C(F)(F)F)CCN1CC(OC(C)(C)C)C(O)CC21
InChIInChI=1S/C21H30F3NO5/c1-20(2,3)30-18-10-25-6-5-12-7-17(29-11-19(27)21(22,23)24)16(28-4)8-13(12)14(25)9-15(18)26/h7-8,14-15,18-19,26-27H,5-6,9-11H2,1-4H3/t14?,15?,18?,19-/m0/s1
InChIKeyJDJLXYFZUIADDW-BCOZGUIHSA-N
MW433.47 g/mol
LogP2.84
Rot. Bonds5

About 10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 177251822) has the molecular formula C21H30F3NO5 and a molecular weight of 433.47 g/mol. Its IUPAC name is 10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
PubChem CID177251822
Molecular FormulaC21H30F3NO5
Molecular Weight433.47 g/mol
Exact Mass433.21
IUPAC Name10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCOc1cc2c(cc1OC[C@H](O)C(F)(F)F)CCN1CC(OC(C)(C)C)C(O)CC21
InChIInChI=1S/C21H30F3NO5/c1-20(2,3)30-18-10-25-6-5-12-7-17(29-11-19(27)21(22,23)24)16(28-4)8-13(12)14(25)9-15(18)26/h7-8,14-15,18-19,26-27H,5-6,9-11H2,1-4H3/t14?,15?,18?,19-/m0/s1
InChIKeyJDJLXYFZUIADDW-BCOZGUIHSA-N
XLogP2.84
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol with MolForge

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Related Compounds

9-(2,2-difluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177251837
(2R,3S,11bS)-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171104000
(2R,3R,11bR)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171103835
(2R,3R,11bR)-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171103860
9-[(3,3-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177251849
(2R,3R,11bR)-9-(1-bicyclo[2.1.1]hexanylmethoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171103992
3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648649
9-(2-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103973
(2R,3R,11bR)-9-(3-chloro-3,3-difluoropropoxy)-3-(2,2-dimethylpropyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764269
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(2-hydroxyethoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764259
9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane
CID 143406478
3-(2,2-dimethylpropyl)-10-methoxy-9-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648685

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of 10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 177251822) is 10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for 10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for 10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is COc1cc2c(cc1OC[C@H](O)C(F)(F)F)CCN1CC(OC(C)(C)C)C(O)CC21.
What is the InChIKey of 10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is JDJLXYFZUIADDW-BCOZGUIHSA-N. The full InChI is InChI=1S/C21H30F3NO5/c1-20(2,3)30-18-10-25-6-5-12-7-17(29-11-19(27)21(22,23)24)16(28-4)8-13(12)14(25)9-15(18)26/h7-8,14-15,18-19,26-27H,5-6,9-11H2,1-4H3/t14?,15?,18?,19-/m0/s1.
What are the key properties of 10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 433.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 177251822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).