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

C27H36N2O5 — CID 70136211

IUPAC2-[[(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
SMILESO=C(COc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CCO)c1)CC2)N1CCCCC1
InChIInChI=1S/C27H36N2O5/c30-13-10-21-14-20(6-9-25(21)31)26(32)17-28-23-7-4-19-5-8-24(16-22(19)15-23)34-18-27(33)29-11-2-1-3-12-29/h5-6,8-9,14,16,23,26,28,30-32H,1-4,7,10-13,15,17-18H2/t23-,26+/m0/s1
InChIKeyFVNHQZBKARRVEG-JYFHCDHNSA-N
MW468.59 g/mol
LogP2.50
Rot. Bonds9

About 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

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 (PubChem CID 70136211) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID70136211
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name2-[[(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
SMILESO=C(COc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CCO)c1)CC2)N1CCCCC1
InChIInChI=1S/C27H36N2O5/c30-13-10-21-14-20(6-9-25(21)31)26(32)17-28-23-7-4-19-5-8-24(16-22(19)15-23)34-18-27(33)29-11-2-1-3-12-29/h5-6,8-9,14,16,23,26,28,30-32H,1-4,7,10-13,15,17-18H2/t23-,26+/m0/s1
InChIKeyFVNHQZBKARRVEG-JYFHCDHNSA-N
XLogP2.50
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone
CID 57253317
4-[2-[(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol
CID 123453655
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-[[(1S)-1-hydroxy-1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 70307269
2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 67686196
4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide
CID 70137458
ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686159
2-[[(7S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylacetamide
CID 15453437
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
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67746884
5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid
CID 70125526

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CCO)c1)CC2)N1CCCCC1.
What is the InChIKey of 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?
The InChIKey is FVNHQZBKARRVEG-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H36N2O5/c30-13-10-21-14-20(6-9-25(21)31)26(32)17-28-23-7-4-19-5-8-24(16-22(19)15-23)34-18-27(33)29-11-2-1-3-12-29/h5-6,8-9,14,16,23,26,28,30-32H,1-4,7,10-13,15,17-18H2/t23-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.59 g/mol, XLogP of 2.50, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70136211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).