ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate

C24H29NO5 — CID 57321067

IUPACethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)C[C@@H](NCC(O)c1ccc(O)c(CO)c1)CC2
InChIInChI=1S/C24H29NO5/c1-2-30-24(29)10-4-16-3-5-17-6-8-21(13-19(17)11-16)25-14-23(28)18-7-9-22(27)20(12-18)15-26/h3-5,7,9-12,21,23,25-28H,2,6,8,13-15H2,1H3/t21-,23?/m0/s1
InChIKeyWKEQJEOVYKSNCG-BBQAJUCSSA-N
MW411.50 g/mol
LogP2.64
Rot. Bonds8

About ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate

ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 57321067) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
PubChem CID57321067
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Nameethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)C[C@@H](NCC(O)c1ccc(O)c(CO)c1)CC2
InChIInChI=1S/C24H29NO5/c1-2-30-24(29)10-4-16-3-5-17-6-8-21(13-19(17)11-16)25-14-23(28)18-7-9-22(27)20(12-18)15-26/h3-5,7,9-12,21,23,25-28H,2,6,8,13-15H2,1H3/t21-,23?/m0/s1
InChIKeyWKEQJEOVYKSNCG-BBQAJUCSSA-N
XLogP2.64
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride
CID 67781787
ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate
CID 70125698
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 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 54414859
4-[2-[(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol
CID 123453655
6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid
CID 70124712
ethyl 3-[(7S)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride
CID 67782323
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-[[(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
ethyl 7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 45264302
3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid
CID 67685474
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 ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (CID 57321067) is ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate is CCOC(=O)C=Cc1ccc2c(c1)C[C@@H](NCC(O)c1ccc(O)c(CO)c1)CC2.
What is the InChIKey of ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is WKEQJEOVYKSNCG-BBQAJUCSSA-N. The full InChI is InChI=1S/C24H29NO5/c1-2-30-24(29)10-4-16-3-5-17-6-8-21(13-19(17)11-16)25-14-23(28)18-7-9-22(27)20(12-18)15-26/h3-5,7,9-12,21,23,25-28H,2,6,8,13-15H2,1H3/t21-,23?/m0/s1.
What are the key properties of ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 411.50 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 57321067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).