3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol

C31H41FN2O — CID 90732968

IUPAC3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol
SMILESCCC(C)=CC(C)=CC=C(C)c1cc(Nc2cccc3c2CCN(CC(C)(F)CO)C3)ccc1C
InChIInChI=1S/C31H41FN2O/c1-7-22(2)17-23(3)11-12-24(4)29-18-27(14-13-25(29)5)33-30-10-8-9-26-19-34(16-15-28(26)30)20-31(6,32)21-35/h8-14,17-18,33,35H,7,15-16,19-21H2,1-6H3
InChIKeyIAZDRWUQJRJIBI-UHFFFAOYSA-N
MW476.68 g/mol
LogP7.52
Rot. Bonds9

About 3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol

3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol (PubChem CID 90732968) has the molecular formula C31H41FN2O and a molecular weight of 476.68 g/mol. Its IUPAC name is 3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol
PubChem CID90732968
Molecular FormulaC31H41FN2O
Molecular Weight476.68 g/mol
Exact Mass476.32
IUPAC Name3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol
SMILESCCC(C)=CC(C)=CC=C(C)c1cc(Nc2cccc3c2CCN(CC(C)(F)CO)C3)ccc1C
InChIInChI=1S/C31H41FN2O/c1-7-22(2)17-23(3)11-12-24(4)29-18-27(14-13-25(29)5)33-30-10-8-9-26-19-34(16-15-28(26)30)20-31(6,32)21-35/h8-14,17-18,33,35H,7,15-16,19-21H2,1-6H3
InChIKeyIAZDRWUQJRJIBI-UHFFFAOYSA-N
XLogP7.52
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol?
The IUPAC name of 3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol (CID 90732968) is 3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol.
What is the SMILES notation for 3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol?
The canonical SMILES for 3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol is CCC(C)=CC(C)=CC=C(C)c1cc(Nc2cccc3c2CCN(CC(C)(F)CO)C3)ccc1C.
What is the InChIKey of 3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol?
The InChIKey is IAZDRWUQJRJIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O/c1-7-22(2)17-23(3)11-12-24(4)29-18-27(14-13-25(29)5)33-30-10-8-9-26-19-34(16-15-28(26)30)20-31(6,32)21-35/h8-14,17-18,33,35H,7,15-16,19-21H2,1-6H3.
What are the key properties of 3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol?
3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol has a molecular weight of 476.68 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(5,7-dimethylnona-2,4,6-trien-2-yl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-ol is sourced from PubChem (CID 90732968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).