(4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline

C12H21NO — CID 163815048

IUPAC(4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline
SMILESCOC1C=C[C@]2(C)CCCC[C@H]2N1C
InChIInChI=1S/C12H21NO/c1-12-8-5-4-6-10(12)13(2)11(14-3)7-9-12/h7,9-11H,4-6,8H2,1-3H3/t10-,11?,12+/m1/s1
InChIKeyNQOYLTDFDFVIOW-LWALXPGCSA-N
MW195.31 g/mol
LogP2.41
Rot. Bonds1

About (4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline

(4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline (PubChem CID 163815048) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline.

Molecular Properties

Compound Name(4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline
PubChem CID163815048
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline
SMILESCOC1C=C[C@]2(C)CCCC[C@H]2N1C
InChIInChI=1S/C12H21NO/c1-12-8-5-4-6-10(12)13(2)11(14-3)7-9-12/h7,9-11H,4-6,8H2,1-3H3/t10-,11?,12+/m1/s1
InChIKeyNQOYLTDFDFVIOW-LWALXPGCSA-N
XLogP2.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline?
The IUPAC name of (4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline (CID 163815048) is (4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline.
What is the SMILES notation for (4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline?
The canonical SMILES for (4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline is COC1C=C[C@]2(C)CCCC[C@H]2N1C.
What is the InChIKey of (4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline?
The InChIKey is NQOYLTDFDFVIOW-LWALXPGCSA-N. The full InChI is InChI=1S/C12H21NO/c1-12-8-5-4-6-10(12)13(2)11(14-3)7-9-12/h7,9-11H,4-6,8H2,1-3H3/t10-,11?,12+/m1/s1.
What are the key properties of (4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline?
(4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline has a molecular weight of 195.31 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-methoxy-1,4a-dimethyl-2,5,6,7,8,8a-hexahydroquinoline is sourced from PubChem (CID 163815048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).