ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride

C26H30ClNO4 — CID 67685653

IUPACethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
SMILESCCOC(=O)COc1ccc2c(c1)CC(NC[C@@H](O)c1cccc3ccccc13)CC2.Cl
InChIInChI=1S/C26H29NO4.ClH/c1-2-30-26(29)17-31-22-13-11-18-10-12-21(14-20(18)15-22)27-16-25(28)24-9-5-7-19-6-3-4-8-23(19)24;/h3-9,11,13,15,21,25,27-28H,2,10,12,14,16-17H2,1H3;1H/t21?,25-;/m1./s1
InChIKeyPUXUZUSFXHZFBG-OILAERQVSA-N
MW455.98 g/mol
LogP4.38
Rot. Bonds8

About ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride

ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride (PubChem CID 67685653) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
PubChem CID67685653
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Nameethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
SMILESCCOC(=O)COc1ccc2c(c1)CC(NC[C@@H](O)c1cccc3ccccc13)CC2.Cl
InChIInChI=1S/C26H29NO4.ClH/c1-2-30-26(29)17-31-22-13-11-18-10-12-21(14-20(18)15-22)27-16-25(28)24-9-5-7-19-6-3-4-8-23(19)24;/h3-9,11,13,15,21,25,27-28H,2,10,12,14,16-17H2,1H3;1H/t21?,25-;/m1./s1
InChIKeyPUXUZUSFXHZFBG-OILAERQVSA-N
XLogP4.38
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride with MolForge

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Related Compounds

ethyl 2-[[(7S)-7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 57233510
ethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrate;hydrochloride
CID 140564576
ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid
CID 67685769
ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
CID 77336353
ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate
CID 67685575
ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686159
ethyl 2-[[7-(2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 23191781
ethyl 2-[[(7S)-7-[[(2S)-2-(2,1,3-benzoxadiazol-5-yl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67685524
ethyl 2-[[(6S)-6-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrochloride
CID 70131486
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686378
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67686455
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67686186

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride (CID 67685653) is ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride is CCOC(=O)COc1ccc2c(c1)CC(NC[C@@H](O)c1cccc3ccccc13)CC2.Cl.
What is the InChIKey of ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride?
The InChIKey is PUXUZUSFXHZFBG-OILAERQVSA-N. The full InChI is InChI=1S/C26H29NO4.ClH/c1-2-30-26(29)17-31-22-13-11-18-10-12-21(14-20(18)15-22)27-16-25(28)24-9-5-7-19-6-3-4-8-23(19)24;/h3-9,11,13,15,21,25,27-28H,2,10,12,14,16-17H2,1H3;1H/t21?,25-;/m1./s1.
What are the key properties of ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride?
ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride has a molecular weight of 455.98 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride is sourced from PubChem (CID 67685653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).