(1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol

C30H33NO3 — CID 10434170

IUPAC(1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol
SMILESOc1ccc2c(c1)CC[C@@]21C[C@@H](c2ccc(OCCN3CCCCC3)cc2)c2cc(O)ccc21
InChIInChI=1S/C30H33NO3/c32-23-6-10-28-22(18-23)12-13-30(28)20-27(26-19-24(33)7-11-29(26)30)21-4-8-25(9-5-21)34-17-16-31-14-2-1-3-15-31/h4-11,18-19,27,32-33H,1-3,12-17,20H2/t27-,30+/m0/s1
InChIKeyLZYWMDUSZOSFPR-BHBYDHKZSA-N
MW455.60 g/mol
LogP5.73
Rot. Bonds5

About (1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol

(1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol (PubChem CID 10434170) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is (1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol.

Molecular Properties

Compound Name(1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol
PubChem CID10434170
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name(1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol
SMILESOc1ccc2c(c1)CC[C@@]21C[C@@H](c2ccc(OCCN3CCCCC3)cc2)c2cc(O)ccc21
InChIInChI=1S/C30H33NO3/c32-23-6-10-28-22(18-23)12-13-30(28)20-27(26-19-24(33)7-11-29(26)30)21-4-8-25(9-5-21)34-17-16-31-14-2-1-3-15-31/h4-11,18-19,27,32-33H,1-3,12-17,20H2/t27-,30+/m0/s1
InChIKeyLZYWMDUSZOSFPR-BHBYDHKZSA-N
XLogP5.73
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
CID 54766104
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 18172467
(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 11070823
2-(4-methoxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindene-1,5-diol
CID 19603561
2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
CID 10939453
(8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 22096316
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzene-1,3-diol
CID 173275765
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 12070072
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 142952766
5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile
CID 71178161

Frequently Asked Questions

What is the IUPAC name of (1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol?
The IUPAC name of (1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol (CID 10434170) is (1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol.
What is the SMILES notation for (1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol?
The canonical SMILES for (1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol is Oc1ccc2c(c1)CC[C@@]21C[C@@H](c2ccc(OCCN3CCCCC3)cc2)c2cc(O)ccc21.
What is the InChIKey of (1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol?
The InChIKey is LZYWMDUSZOSFPR-BHBYDHKZSA-N. The full InChI is InChI=1S/C30H33NO3/c32-23-6-10-28-22(18-23)12-13-30(28)20-27(26-19-24(33)7-11-29(26)30)21-4-8-25(9-5-21)34-17-16-31-14-2-1-3-15-31/h4-11,18-19,27,32-33H,1-3,12-17,20H2/t27-,30+/m0/s1.
What are the key properties of (1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol?
(1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol has a molecular weight of 455.60 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol is sourced from PubChem (CID 10434170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).