(1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine

C18H23NO2 — CID 171037438

IUPAC(1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine
SMILESCCO[C@]1(C)CCCN2CCc3c(oc4ccccc34)[C@H]21
InChIInChI=1S/C18H23NO2/c1-3-20-18(2)10-6-11-19-12-9-14-13-7-4-5-8-15(13)21-16(14)17(18)19/h4-5,7-8,17H,3,6,9-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyORJHUFIKVKSPRJ-ZWKOTPCHSA-N
MW285.39 g/mol
LogP3.92
Rot. Bonds2

About (1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine

(1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine (PubChem CID 171037438) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine.

Molecular Properties

Compound Name(1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine
PubChem CID171037438
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine
SMILESCCO[C@]1(C)CCCN2CCc3c(oc4ccccc34)[C@H]21
InChIInChI=1S/C18H23NO2/c1-3-20-18(2)10-6-11-19-12-9-14-13-7-4-5-8-15(13)21-16(14)17(18)19/h4-5,7-8,17H,3,6,9-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyORJHUFIKVKSPRJ-ZWKOTPCHSA-N
XLogP3.92
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine?
The IUPAC name of (1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine (CID 171037438) is (1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine.
What is the SMILES notation for (1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine?
The canonical SMILES for (1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine is CCO[C@]1(C)CCCN2CCc3c(oc4ccccc34)[C@H]21.
What is the InChIKey of (1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine?
The InChIKey is ORJHUFIKVKSPRJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-20-18(2)10-6-11-19-12-9-14-13-7-4-5-8-15(13)21-16(14)17(18)19/h4-5,7-8,17H,3,6,9-12H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine?
(1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine has a molecular weight of 285.39 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12bR)-1-ethoxy-1-methyl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine is sourced from PubChem (CID 171037438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).