(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C29H33NO3 — CID 22865212

IUPAC(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc([C@@H]2CCc3cc(O)ccc3[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C29H33NO3/c31-24-9-4-21(5-10-24)27-14-8-23-20-25(32)11-15-28(23)29(27)22-6-12-26(13-7-22)33-19-18-30-16-2-1-3-17-30/h4-7,9-13,15,20,27,29,31-32H,1-3,8,14,16-19H2/t27-,29+/m0/s1
InChIKeyFUPJXOCTCYYCMA-LMSSTIIKSA-N
MW443.59 g/mol
LogP5.82
Rot. Bonds6

About (5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 22865212) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID22865212
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc([C@@H]2CCc3cc(O)ccc3[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C29H33NO3/c31-24-9-4-21(5-10-24)27-14-8-23-20-25(32)11-15-28(23)29(27)22-6-12-26(13-7-22)33-19-18-30-16-2-1-3-17-30/h4-7,9-13,15,20,27,29,31-32H,1-3,8,14,16-19H2/t27-,29+/m0/s1
InChIKeyFUPJXOCTCYYCMA-LMSSTIIKSA-N
XLogP5.82
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
CID 54766104
(5R,6S)-5-[4-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 159186337
(5R)-6-phenyl-5-[4-(2-piperazin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 155031736
1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 12018054
methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 159136523
(5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol)
CID 162130226
(2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid
CID 90964398
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
4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
CID 134582383
(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

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 22865212) is (5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1ccc([C@@H]2CCc3cc(O)ccc3[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of (5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is FUPJXOCTCYYCMA-LMSSTIIKSA-N. The full InChI is InChI=1S/C29H33NO3/c31-24-9-4-21(5-10-24)27-14-8-23-20-25(32)11-15-28(23)29(27)22-6-12-26(13-7-22)33-19-18-30-16-2-1-3-17-30/h4-7,9-13,15,20,27,29,31-32H,1-3,8,14,16-19H2/t27-,29+/m0/s1.
What are the key properties of (5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 443.59 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 22865212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).