(2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]

C18H25NO — CID 59668618

IUPAC(2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
SMILESCC(C)C[C@@H]1CN2CCc3ccccc3[C@H]2C[C@]12CO2
InChIInChI=1S/C18H25NO/c1-13(2)9-15-11-19-8-7-14-5-3-4-6-16(14)17(19)10-18(15)12-20-18/h3-6,13,15,17H,7-12H2,1-2H3/t15-,17-,18+/m1/s1
InChIKeyOTAZOZLISWLJCE-NXHRZFHOSA-N
MW271.40 g/mol
LogP3.42
Rot. Bonds2

About (2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]

(2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] (PubChem CID 59668618) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane].

Molecular Properties

Compound Name(2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
PubChem CID59668618
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
SMILESCC(C)C[C@@H]1CN2CCc3ccccc3[C@H]2C[C@]12CO2
InChIInChI=1S/C18H25NO/c1-13(2)9-15-11-19-8-7-14-5-3-4-6-16(14)17(19)10-18(15)12-20-18/h3-6,13,15,17H,7-12H2,1-2H3/t15-,17-,18+/m1/s1
InChIKeyOTAZOZLISWLJCE-NXHRZFHOSA-N
XLogP3.42
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]?
The IUPAC name of (2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] (CID 59668618) is (2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane].
What is the SMILES notation for (2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]?
The canonical SMILES for (2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] is CC(C)C[C@@H]1CN2CCc3ccccc3[C@H]2C[C@]12CO2.
What is the InChIKey of (2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]?
The InChIKey is OTAZOZLISWLJCE-NXHRZFHOSA-N. The full InChI is InChI=1S/C18H25NO/c1-13(2)9-15-11-19-8-7-14-5-3-4-6-16(14)17(19)10-18(15)12-20-18/h3-6,13,15,17H,7-12H2,1-2H3/t15-,17-,18+/m1/s1.
What are the key properties of (2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]?
(2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] has a molecular weight of 271.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,11bR)-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] is sourced from PubChem (CID 59668618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).