(2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]

C16H21NO3 — CID 13068849

IUPAC(2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@]3(CCN1CC2)CO3
InChIInChI=1S/C16H21NO3/c1-18-14-7-11-3-5-17-6-4-16(10-20-16)9-13(17)12(11)8-15(14)19-2/h7-8,13H,3-6,9-10H2,1-2H3/t13-,16+/m0/s1
InChIKeyGYKMHOQTBMONGT-XJKSGUPXSA-N
MW275.35 g/mol
LogP2.17
Rot. Bonds2

About (2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]

(2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] (PubChem CID 13068849) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane].

Molecular Properties

Compound Name(2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
PubChem CID13068849
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@]3(CCN1CC2)CO3
InChIInChI=1S/C16H21NO3/c1-18-14-7-11-3-5-17-6-4-16(10-20-16)9-13(17)12(11)8-15(14)19-2/h7-8,13H,3-6,9-10H2,1-2H3/t13-,16+/m0/s1
InChIKeyGYKMHOQTBMONGT-XJKSGUPXSA-N
XLogP2.17
TPSA34.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;dihydrochloride
CID 53464027
(2R,11bR)-9,10-dimethoxy-2-methyl-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinoline
CID 14945904
(2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione
CID 6712258
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
[(2R,11bS)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanamine
CID 71112848
(2S,11bR)-2-(4-chlorophenyl)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,10-diol
CID 71562963
(2R,3S,11bS)-3-ethyl-2-hydroxy-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carbonitrile
CID 98535679
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
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
CID 116995519
9,10-dimethoxy-2-phenyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride
CID 163342762
9-methoxy-10-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 91335996

Frequently Asked Questions

What is the IUPAC name of (2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]?
The IUPAC name of (2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] (CID 13068849) is (2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane].
What is the SMILES notation for (2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]?
The canonical SMILES for (2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] is COc1cc2c(cc1OC)[C@@H]1C[C@]3(CCN1CC2)CO3.
What is the InChIKey of (2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]?
The InChIKey is GYKMHOQTBMONGT-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H21NO3/c1-18-14-7-11-3-5-17-6-4-16(10-20-16)9-13(17)12(11)8-15(14)19-2/h7-8,13H,3-6,9-10H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of (2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]?
(2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] has a molecular weight of 275.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] is sourced from PubChem (CID 13068849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).