7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one

C28H28N2O4 — CID 90676193

IUPAC7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one
SMILESO=c1c2cc(O)ccc2cc(-c2ccc(O)cc2)n1-c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C28H28N2O4/c31-23-9-4-20(5-10-23)27-18-21-6-11-24(32)19-26(21)28(33)30(27)22-7-12-25(13-8-22)34-17-16-29-14-2-1-3-15-29/h4-13,18-19,31-32H,1-3,14-17H2
InChIKeyNBGMIOBNSRVIGS-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.93
Rot. Bonds6

About 7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one

7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one (PubChem CID 90676193) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one
PubChem CID90676193
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one
SMILESO=c1c2cc(O)ccc2cc(-c2ccc(O)cc2)n1-c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C28H28N2O4/c31-23-9-4-20(5-10-23)27-18-21-6-11-24(32)19-26(21)28(33)30(27)22-7-12-25(13-8-22)34-17-16-29-14-2-1-3-15-29/h4-13,18-19,31-32H,1-3,14-17H2
InChIKeyNBGMIOBNSRVIGS-UHFFFAOYSA-N
XLogP4.93
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-5-yl]phenol
CID 138740459
3-[1-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-5-yl]phenol
CID 138740945
5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol
CID 70896739
6-phenyl-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 10296965
6-[6-hydroxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-3H-2-benzofuran-1-one;hydrochloride
CID 69436628
5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-thiophen-3-ylnaphthalen-2-ol
CID 58338597
5-[6-hydroxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-2,3-dihydroisoindol-1-one
CID 11504179
5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(trifluoromethylsulfonyl)phenyl]naphthalen-2-ol
CID 10053779
[2-(3,4-dihydroxyphenyl)-6-hydroxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362234
5-[(E)-2-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]ethenyl]naphthalen-2-ol
CID 11454084
6-(4-hydroxyphenyl)-5-[[4-(2-piperidin-1-ylethoxy)phenyl]-propoxymethyl]naphthalen-2-ol
CID 12051557
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzene-1,3-diol
CID 173275765

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one?
The IUPAC name of 7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one (CID 90676193) is 7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one.
What is the SMILES notation for 7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one?
The canonical SMILES for 7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one is O=c1c2cc(O)ccc2cc(-c2ccc(O)cc2)n1-c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one?
The InChIKey is NBGMIOBNSRVIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c31-23-9-4-20(5-10-23)27-18-21-6-11-24(32)19-26(21)28(33)30(27)22-7-12-25(13-8-22)34-17-16-29-14-2-1-3-15-29/h4-13,18-19,31-32H,1-3,14-17H2.
What are the key properties of 7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one?
7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one has a molecular weight of 456.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one is sourced from PubChem (CID 90676193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).