6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline

C15H25NO — CID 68537925

IUPAC6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESCCCCCN1CCC2CC(OC)=CC=C2C1
InChIInChI=1S/C15H25NO/c1-3-4-5-9-16-10-8-13-11-15(17-2)7-6-14(13)12-16/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyPOUYDOZPDPYMAM-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.36
Rot. Bonds5

About 6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline

6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline (PubChem CID 68537925) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline
PubChem CID68537925
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESCCCCCN1CCC2CC(OC)=CC=C2C1
InChIInChI=1S/C15H25NO/c1-3-4-5-9-16-10-8-13-11-15(17-2)7-6-14(13)12-16/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyPOUYDOZPDPYMAM-UHFFFAOYSA-N
XLogP3.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
The IUPAC name of 6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline (CID 68537925) is 6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
The canonical SMILES for 6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline is CCCCCN1CCC2CC(OC)=CC=C2C1.
What is the InChIKey of 6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
The InChIKey is POUYDOZPDPYMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-3-4-5-9-16-10-8-13-11-15(17-2)7-6-14(13)12-16/h6-7,13H,3-5,8-12H2,1-2H3.
What are the key properties of 6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline has a molecular weight of 235.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 68537925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).