6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline

C20H35NO — CID 68535906

IUPAC6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESCCCCCC1=C(OC)CC2CCN(CCCCC)CC2=C1
InChIInChI=1S/C20H35NO/c1-4-6-8-10-18-14-19-16-21(12-9-7-5-2)13-11-17(19)15-20(18)22-3/h14,17H,4-13,15-16H2,1-3H3
InChIKeyOSFYFIBVKHJBRQ-UHFFFAOYSA-N
MW305.51 g/mol
LogP5.31
Rot. Bonds9

About 6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline

6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline (PubChem CID 68535906) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is 6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline
PubChem CID68535906
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Name6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESCCCCCC1=C(OC)CC2CCN(CCCCC)CC2=C1
InChIInChI=1S/C20H35NO/c1-4-6-8-10-18-14-19-16-21(12-9-7-5-2)13-11-17(19)15-20(18)22-3/h14,17H,4-13,15-16H2,1-3H3
InChIKeyOSFYFIBVKHJBRQ-UHFFFAOYSA-N
XLogP5.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 55.31
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-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
The IUPAC name of 6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline (CID 68535906) is 6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
The canonical SMILES for 6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline is CCCCCC1=C(OC)CC2CCN(CCCCC)CC2=C1.
What is the InChIKey of 6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
The InChIKey is OSFYFIBVKHJBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO/c1-4-6-8-10-18-14-19-16-21(12-9-7-5-2)13-11-17(19)15-20(18)22-3/h14,17H,4-13,15-16H2,1-3H3.
What are the key properties of 6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline has a molecular weight of 305.51 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 68535906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).