4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline

C26H35FN2O2 — CID 66885061

IUPAC4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OC(C(C)C)C4CCNCC4)ccc32)cc1F
InChIInChI=1S/C26H35FN2O2/c1-17(2)26(18-9-11-28-12-10-18)31-21-6-7-22-20(13-21)15-29(3)16-23(22)19-5-8-25(30-4)24(27)14-19/h5-8,13-14,17-18,23,26,28H,9-12,15-16H2,1-4H3
InChIKeyFSIXRANQNOAAIR-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.81
Rot. Bonds6

About 4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline

4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline (PubChem CID 66885061) has the molecular formula C26H35FN2O2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline
PubChem CID66885061
Molecular FormulaC26H35FN2O2
Molecular Weight426.58 g/mol
Exact Mass426.27
IUPAC Name4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OC(C(C)C)C4CCNCC4)ccc32)cc1F
InChIInChI=1S/C26H35FN2O2/c1-17(2)26(18-9-11-28-12-10-18)31-21-6-7-22-20(13-21)15-29(3)16-23(22)19-5-8-25(30-4)24(27)14-19/h5-8,13-14,17-18,23,26,28H,9-12,15-16H2,1-4H3
InChIKeyFSIXRANQNOAAIR-UHFFFAOYSA-N
XLogP4.81
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline (CID 66885061) is 4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline is COc1ccc(C2CN(C)Cc3cc(OC(C(C)C)C4CCNCC4)ccc32)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline?
The InChIKey is FSIXRANQNOAAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O2/c1-17(2)26(18-9-11-28-12-10-18)31-21-6-7-22-20(13-21)15-29(3)16-23(22)19-5-8-25(30-4)24(27)14-19/h5-8,13-14,17-18,23,26,28H,9-12,15-16H2,1-4H3.
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline?
4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline has a molecular weight of 426.58 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-2-methyl-7-(2-methyl-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 66885061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).