(2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile

C18H24N2O3 — CID 98535679

IUPAC(2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile
SMILESCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@]1(O)C#N
InChIInChI=1S/C18H24N2O3/c1-4-13-10-20-6-5-12-7-16(22-2)17(23-3)8-14(12)15(20)9-18(13,21)11-19/h7-8,13,15,21H,4-6,9-10H2,1-3H3/t13-,15-,18-/m0/s1
InChIKeyMDLLTBLACCNBNJ-YEWWUXTCSA-N
MW316.40 g/mol
LogP2.29
Rot. Bonds3

About (2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile

(2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile (PubChem CID 98535679) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile
PubChem CID98535679
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile
SMILESCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@]1(O)C#N
InChIInChI=1S/C18H24N2O3/c1-4-13-10-20-6-5-12-7-16(22-2)17(23-3)8-14(12)15(20)9-18(13,21)11-19/h7-8,13,15,21H,4-6,9-10H2,1-3H3/t13-,15-,18-/m0/s1
InChIKeyMDLLTBLACCNBNJ-YEWWUXTCSA-N
XLogP2.29
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 9345
(2S,3R,11bR)-9,10-dimethoxy-2,3-bis(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 10643203
(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
CID 56933725
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate
CID 174140383
(2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
CID 13068849
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 54239094
(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
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane
CID 143406478
ethyl 2-amino-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 59687294

Frequently Asked Questions

What is the IUPAC name of (2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile?
The IUPAC name of (2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile (CID 98535679) is (2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile.
What is the SMILES notation for (2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile?
The canonical SMILES for (2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile is CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@]1(O)C#N.
What is the InChIKey of (2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile?
The InChIKey is MDLLTBLACCNBNJ-YEWWUXTCSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-13-10-20-6-5-12-7-16(22-2)17(23-3)8-14(12)15(20)9-18(13,21)11-19/h7-8,13,15,21H,4-6,9-10H2,1-3H3/t13-,15-,18-/m0/s1.
What are the key properties of (2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile?
(2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile has a molecular weight of 316.40 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile is sourced from PubChem (CID 98535679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).