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

C22H32F3NO3 — CID 170648685

IUPAC3-(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
SMILESCOc1cc2c(cc1OC(C)C(F)(F)F)CCN1CC(CC(C)(C)C)C(O)CC21
InChIInChI=1S/C22H32F3NO3/c1-13(22(23,24)25)29-20-8-14-6-7-26-12-15(11-21(2,3)4)18(27)10-17(26)16(14)9-19(20)28-5/h8-9,13,15,17-18,27H,6-7,10-12H2,1-5H3
InChIKeyQIPVBLUWQJGWFO-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.74
Rot. Bonds4

About 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

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 (PubChem CID 170648685) has the molecular formula C22H32F3NO3 and a molecular weight of 415.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID170648685
Molecular FormulaC22H32F3NO3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Name3-(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
SMILESCOc1cc2c(cc1OC(C)C(F)(F)F)CCN1CC(CC(C)(C)C)C(O)CC21
InChIInChI=1S/C22H32F3NO3/c1-13(22(23,24)25)29-20-8-14-6-7-26-12-15(11-21(2,3)4)18(27)10-17(26)16(14)9-19(20)28-5/h8-9,13,15,17-18,27H,6-7,10-12H2,1-5H3
InChIKeyQIPVBLUWQJGWFO-UHFFFAOYSA-N
XLogP4.74
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
3-(2,2-dimethylpropyl)-9-(3-fluoropropoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648714
(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 156596413
(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)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
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
3-(2,2-dimethylpropyl)-10-methoxy-9-(2-methylprop-2-enoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648655
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(2-fluorocyclopentyl)oxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764287
3-(2,2-dimethylpropyl)-9-(2-fluorocyclopentyl)oxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648666
(2R,3R,11bR)-3-(4-iodo-2,2-dimethylbutyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 70667506
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(1H-imidazol-2-ylmethoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764249
9-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-3-(2,2-dimethylpropyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648713

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC(C)C(F)(F)F)CCN1CC(CC(C)(C)C)C(O)CC21.
What is the InChIKey of 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?
The InChIKey is QIPVBLUWQJGWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3NO3/c1-13(22(23,24)25)29-20-8-14-6-7-26-12-15(11-21(2,3)4)18(27)10-17(26)16(14)9-19(20)28-5/h8-9,13,15,17-18,27H,6-7,10-12H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 415.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170648685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).