2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

C29H33FN2O2 — CID 10479379

IUPAC2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIInChI=1S/C29H33FN2O2/c1-29(23-5-12-27(13-6-23)34-20-19-31-16-3-2-4-17-31)28-14-11-26(33)21-22(28)15-18-32(29)25-9-7-24(30)8-10-25/h5-14,21,33H,2-4,15-20H2,1H3
InChIKeyKRKKFOHLNPZSHV-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.72
Rot. Bonds6

About 2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 10479379) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
PubChem CID10479379
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIInChI=1S/C29H33FN2O2/c1-29(23-5-12-27(13-6-23)34-20-19-31-16-3-2-4-17-31)28-14-11-26(33)21-22(28)15-18-32(29)25-9-7-24(30)8-10-25/h5-14,21,33H,2-4,15-20H2,1H3
InChIKeyKRKKFOHLNPZSHV-UHFFFAOYSA-N
XLogP5.72
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (CID 10479379) is 2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The InChIKey is KRKKFOHLNPZSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-29(23-5-12-27(13-6-23)34-20-19-31-16-3-2-4-17-31)28-14-11-26(33)21-22(28)15-18-32(29)25-9-7-24(30)8-10-25/h5-14,21,33H,2-4,15-20H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol has a molecular weight of 460.59 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 10479379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).