1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline

C30H43F3N2O2 — CID 23213322

IUPAC1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline
SMILESCCCCCCCCOc1ccc(-c2c(OCCCCCCCC)nc(F)c3c2CCCC3(F)F)nc1
InChIInChI=1S/C30H43F3N2O2/c1-3-5-7-9-11-13-20-36-23-17-18-25(34-22-23)26-24-16-15-19-30(32,33)27(24)28(31)35-29(26)37-21-14-12-10-8-6-4-2/h17-18,22H,3-16,19-21H2,1-2H3
InChIKeyQMAOVTUXGLFYLE-UHFFFAOYSA-N
MW520.68 g/mol
LogP9.19
Rot. Bonds17

About 1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline

1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline (PubChem CID 23213322) has the molecular formula C30H43F3N2O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline.

Molecular Properties

Compound Name1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline
PubChem CID23213322
Molecular FormulaC30H43F3N2O2
Molecular Weight520.68 g/mol
Exact Mass520.33
IUPAC Name1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline
SMILESCCCCCCCCOc1ccc(-c2c(OCCCCCCCC)nc(F)c3c2CCCC3(F)F)nc1
InChIInChI=1S/C30H43F3N2O2/c1-3-5-7-9-11-13-20-36-23-17-18-25(34-22-23)26-24-16-15-19-30(32,33)27(24)28(31)35-29(26)37-21-14-12-10-8-6-4-2/h17-18,22H,3-16,19-21H2,1-2H3
InChIKeyQMAOVTUXGLFYLE-UHFFFAOYSA-N
XLogP9.19
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline?
The IUPAC name of 1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline (CID 23213322) is 1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline.
What is the SMILES notation for 1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline?
The canonical SMILES for 1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline is CCCCCCCCOc1ccc(-c2c(OCCCCCCCC)nc(F)c3c2CCCC3(F)F)nc1.
What is the InChIKey of 1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline?
The InChIKey is QMAOVTUXGLFYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F3N2O2/c1-3-5-7-9-11-13-20-36-23-17-18-25(34-22-23)26-24-16-15-19-30(32,33)27(24)28(31)35-29(26)37-21-14-12-10-8-6-4-2/h17-18,22H,3-16,19-21H2,1-2H3.
What are the key properties of 1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline?
1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline has a molecular weight of 520.68 g/mol, XLogP of 9.19, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8-trifluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)-6,7-dihydro-5H-isoquinoline is sourced from PubChem (CID 23213322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).