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

C22H26ClN3O5 — CID 67685524

IUPACethyl 2-[[(7S)-7-[[(2S)-2-(2,1,3-benzoxadiazol-5-yl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
SMILESCCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc3nonc3c1)CC2.Cl
InChIInChI=1S/C22H25N3O5.ClH/c1-2-28-22(27)13-29-18-7-4-14-3-6-17(9-16(14)10-18)23-12-21(26)15-5-8-19-20(11-15)25-30-24-19;/h4-5,7-8,10-11,17,21,23,26H,2-3,6,9,12-13H2,1H3;1H/t17-,21+;/m0./s1
InChIKeyXRCRKUJZJPNPSB-CQVJSGDESA-N
MW447.92 g/mol
LogP2.77
Rot. Bonds8

About 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

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 (PubChem CID 67685524) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-[[(7S)-7-[[(2S)-2-(2,1,3-benzoxadiazol-5-yl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
PubChem CID67685524
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Nameethyl 2-[[(7S)-7-[[(2S)-2-(2,1,3-benzoxadiazol-5-yl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
SMILESCCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc3nonc3c1)CC2.Cl
InChIInChI=1S/C22H25N3O5.ClH/c1-2-28-22(27)13-29-18-7-4-14-3-6-17(9-16(14)10-18)23-12-21(26)15-5-8-19-20(11-15)25-30-24-19;/h4-5,7-8,10-11,17,21,23,26H,2-3,6,9,12-13H2,1H3;1H/t17-,21+;/m0./s1
InChIKeyXRCRKUJZJPNPSB-CQVJSGDESA-N
XLogP2.77
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[(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
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-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686378
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-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67685653
ethyl 2-[[(7S)-7-[[(2R)-2-(3-chloro-2,4,5,6-tetradeuteriophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 25241231
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-[[7-(2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 23191781
ethyl 2-[[(7S)-7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 57233510

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc3nonc3c1)CC2.Cl.
What is the InChIKey of 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?
The InChIKey is XRCRKUJZJPNPSB-CQVJSGDESA-N. The full InChI is InChI=1S/C22H25N3O5.ClH/c1-2-28-22(27)13-29-18-7-4-14-3-6-17(9-16(14)10-18)23-12-21(26)15-5-8-19-20(11-15)25-30-24-19;/h4-5,7-8,10-11,17,21,23,26H,2-3,6,9,12-13H2,1H3;1H/t17-,21+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 447.92 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67685524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).