2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone

C25H32N2O4 — CID 57253317

IUPAC2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone
SMILESO=C(COc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)cc1)CC2)N1CCCCC1
InChIInChI=1S/C25H32N2O4/c28-22-9-5-19(6-10-22)24(29)16-26-21-8-4-18-7-11-23(15-20(18)14-21)31-17-25(30)27-12-2-1-3-13-27/h5-7,9-11,15,21,24,26,28-29H,1-4,8,12-14,16-17H2/t21-,24+/m0/s1
InChIKeyCGONWFBGVVCDHV-XUZZJYLKSA-N
MW424.54 g/mol
LogP2.96
Rot. Bonds7

About 2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone

2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone (PubChem CID 57253317) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone
PubChem CID57253317
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone
SMILESO=C(COc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)cc1)CC2)N1CCCCC1
InChIInChI=1S/C25H32N2O4/c28-22-9-5-19(6-10-22)24(29)16-26-21-8-4-18-7-11-23(15-20(18)14-21)31-17-25(30)27-12-2-1-3-13-27/h5-7,9-11,15,21,24,26,28-29H,1-4,8,12-14,16-17H2/t21-,24+/m0/s1
InChIKeyCGONWFBGVVCDHV-XUZZJYLKSA-N
XLogP2.96
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(7R)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-morpholin-4-ylethanone
CID 24993921
2-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone
CID 70136211
2-[[(7S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylacetamide
CID 15453437
2-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-morpholin-4-ylethanone
CID 70136733
2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 67686196
(1R)-2-[[(2S)-7-(2-hydroxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-phenylethanol
CID 11809585
ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686159
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67746884
2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride
CID 69028181
1-(azepan-1-yl)-2-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]ethanone
CID 107684569
2-[3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid
CID 24949260
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67686455

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone (CID 57253317) is 2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone is O=C(COc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)cc1)CC2)N1CCCCC1.
What is the InChIKey of 2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone?
The InChIKey is CGONWFBGVVCDHV-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H32N2O4/c28-22-9-5-19(6-10-22)24(29)16-26-21-8-4-18-7-11-23(15-20(18)14-21)31-17-25(30)27-12-2-1-3-13-27/h5-7,9-11,15,21,24,26,28-29H,1-4,8,12-14,16-17H2/t21-,24+/m0/s1.
What are the key properties of 2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone?
2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone has a molecular weight of 424.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 57253317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).