2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol

C19H29NO3 — CID 11162971

IUPAC2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol
SMILESCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CCO
InChIInChI=1S/C19H29NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h10-11,13-14,17,21H,4-9,12H2,1-3H3/t13-,14-,17-/m0/s1
InChIKeyHZYOXXWBFOLHRJ-ZQIUZPCESA-N
MW319.44 g/mol
LogP3.03
Rot. Bonds5

About 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol

2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol (PubChem CID 11162971) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol
PubChem CID11162971
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol
SMILESCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CCO
InChIInChI=1S/C19H29NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h10-11,13-14,17,21H,4-9,12H2,1-3H3/t13-,14-,17-/m0/s1
InChIKeyHZYOXXWBFOLHRJ-ZQIUZPCESA-N
XLogP3.03
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol?
The IUPAC name of 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol (CID 11162971) is 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol?
The canonical SMILES for 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol is CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CCO.
What is the InChIKey of 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol?
The InChIKey is HZYOXXWBFOLHRJ-ZQIUZPCESA-N. The full InChI is InChI=1S/C19H29NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h10-11,13-14,17,21H,4-9,12H2,1-3H3/t13-,14-,17-/m0/s1.
What are the key properties of 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol?
2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol has a molecular weight of 319.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol is sourced from PubChem (CID 11162971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).