9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane

C21H37NO3 — CID 143406478

IUPAC9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane
SMILESC.CC(C)C.COc1cc2c(cc1OC)C1CC(O)C(C)CN1CC2
InChIInChI=1S/C16H23NO3.C4H10.CH4/c1-10-9-17-5-4-11-6-15(19-2)16(20-3)7-12(11)13(17)8-14(10)18;1-4(2)3;/h6-7,10,13-14,18H,4-5,8-9H2,1-3H3;4H,1-3H3;1H4
InChIKeyXMZGALSKMJLDKV-UHFFFAOYSA-N
MW351.53 g/mol
LogP4.30
Rot. Bonds2

About 9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane

9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane (PubChem CID 143406478) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane.

Molecular Properties

Compound Name9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane
PubChem CID143406478
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane
SMILESC.CC(C)C.COc1cc2c(cc1OC)C1CC(O)C(C)CN1CC2
InChIInChI=1S/C16H23NO3.C4H10.CH4/c1-10-9-17-5-4-11-6-15(19-2)16(20-3)7-12(11)13(17)8-14(10)18;1-4(2)3;/h6-7,10,13-14,18H,4-5,8-9H2,1-3H3;4H,1-3H3;1H4
InChIKeyXMZGALSKMJLDKV-UHFFFAOYSA-N
XLogP4.30
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
(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
(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)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 156596413
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028
(2R,3R,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 46178297
(2R)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272863
(2R)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272857
(2R,3S)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272811
(3R,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59668608
(2S,3S,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272814
(2S)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272866

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane?
The IUPAC name of 9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane (CID 143406478) is 9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane.
What is the SMILES notation for 9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane?
The canonical SMILES for 9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane is C.CC(C)C.COc1cc2c(cc1OC)C1CC(O)C(C)CN1CC2.
What is the InChIKey of 9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane?
The InChIKey is XMZGALSKMJLDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3.C4H10.CH4/c1-10-9-17-5-4-11-6-15(19-2)16(20-3)7-12(11)13(17)8-14(10)18;1-4(2)3;/h6-7,10,13-14,18H,4-5,8-9H2,1-3H3;4H,1-3H3;1H4.
What are the key properties of 9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane?
9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane has a molecular weight of 351.53 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane is sourced from PubChem (CID 143406478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).