2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

C27H30N2O2 — CID 11338969

IUPAC2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIInChI=1S/C27H30N2O2/c1-28-14-11-20(12-15-28)19-5-7-21(8-6-19)27-26-10-9-25(31)17-22(26)13-16-29(27)23-3-2-4-24(30)18-23/h2-10,17-18,20,27,30-31H,11-16H2,1H3
InChIKeyWVGGRDFFTPHRGU-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.06
Rot. Bonds3

About 2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 11338969) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID11338969
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIInChI=1S/C27H30N2O2/c1-28-14-11-20(12-15-28)19-5-7-21(8-6-19)27-26-10-9-25(31)17-22(26)13-16-29(27)23-3-2-4-24(30)18-23/h2-10,17-18,20,27,30-31H,11-16H2,1H3
InChIKeyWVGGRDFFTPHRGU-UHFFFAOYSA-N
XLogP5.06
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 11338969) is 2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1.
What is the InChIKey of 2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is WVGGRDFFTPHRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-28-14-11-20(12-15-28)19-5-7-21(8-6-19)27-26-10-9-25(31)17-22(26)13-16-29(27)23-3-2-4-24(30)18-23/h2-10,17-18,20,27,30-31H,11-16H2,1H3.
What are the key properties of 2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 414.55 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 11338969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).