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

C19H27NO — CID 143575870

IUPAC(2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
SMILESCC(C)CC1CN2CCc3ccccc3[C@H]2C[C@@]12O[C@@H]2C
InChIInChI=1S/C19H27NO/c1-13(2)10-16-12-20-9-8-15-6-4-5-7-17(15)18(20)11-19(16)14(3)21-19/h4-7,13-14,16,18H,8-12H2,1-3H3/t14-,16?,18-,19+/m1/s1
InChIKeyWWXOYTYKXVABDF-DJXYKJKZSA-N
MW285.43 g/mol
LogP3.81
Rot. Bonds2

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

(2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] (PubChem CID 143575870) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane].

Molecular Properties

Compound Name(2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
PubChem CID143575870
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
SMILESCC(C)CC1CN2CCc3ccccc3[C@H]2C[C@@]12O[C@@H]2C
InChIInChI=1S/C19H27NO/c1-13(2)10-16-12-20-9-8-15-6-4-5-7-17(15)18(20)11-19(16)14(3)21-19/h4-7,13-14,16,18H,8-12H2,1-3H3/t14-,16?,18-,19+/m1/s1
InChIKeyWWXOYTYKXVABDF-DJXYKJKZSA-N
XLogP3.81
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.81
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,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]?
The IUPAC name of (2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] (CID 143575870) is (2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane].
What is the SMILES notation for (2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]?
The canonical SMILES for (2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] is CC(C)CC1CN2CCc3ccccc3[C@H]2C[C@@]12O[C@@H]2C.
What is the InChIKey of (2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]?
The InChIKey is WWXOYTYKXVABDF-DJXYKJKZSA-N. The full InChI is InChI=1S/C19H27NO/c1-13(2)10-16-12-20-9-8-15-6-4-5-7-17(15)18(20)11-19(16)14(3)21-19/h4-7,13-14,16,18H,8-12H2,1-3H3/t14-,16?,18-,19+/m1/s1.
What are the key properties of (2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]?
(2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] has a molecular weight of 285.43 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane] is sourced from PubChem (CID 143575870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).