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

C26H34N2O5 — CID 70307269

IUPAC2-[[(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
SMILESC[C@@](O)(N[C@H]1CCc2ccc(OCC(=O)N3CCCC3)cc2C1)c1ccc(O)c(CCO)c1
InChIInChI=1S/C26H34N2O5/c1-26(32,21-6-9-24(30)19(14-21)10-13-29)27-22-7-4-18-5-8-23(16-20(18)15-22)33-17-25(31)28-11-2-3-12-28/h5-6,8-9,14,16,22,27,29-30,32H,2-4,7,10-13,15,17H2,1H3/t22-,26-/m0/s1
InChIKeyCXSCNKQDIILOJV-NVQXNPDNSA-N
MW454.57 g/mol
LogP2.24
Rot. Bonds8

About 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

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 (PubChem CID 70307269) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID70307269
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name2-[[(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
SMILESC[C@@](O)(N[C@H]1CCc2ccc(OCC(=O)N3CCCC3)cc2C1)c1ccc(O)c(CCO)c1
InChIInChI=1S/C26H34N2O5/c1-26(32,21-6-9-24(30)19(14-21)10-13-29)27-22-7-4-18-5-8-23(16-20(18)15-22)33-17-25(31)28-11-2-3-12-28/h5-6,8-9,14,16,22,27,29-30,32H,2-4,7,10-13,15,17H2,1H3/t22-,26-/m0/s1
InChIKeyCXSCNKQDIILOJV-NVQXNPDNSA-N
XLogP2.24
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 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-piperidin-1-ylethanone
CID 70136211
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
1-(azepan-1-yl)-2-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]ethanone
CID 107684569
4-[2-[(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol
CID 123453655
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
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-[[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 22182086
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethanone
CID 18152944
2-(2,3-dihydro-1H-inden-5-yloxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390762
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]piperidine-4-carboxamide
CID 56923124
ethyl 2-[[7-(2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 23191781

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@](O)(N[C@H]1CCc2ccc(OCC(=O)N3CCCC3)cc2C1)c1ccc(O)c(CCO)c1.
What is the InChIKey of 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?
The InChIKey is CXSCNKQDIILOJV-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-26(32,21-6-9-24(30)19(14-21)10-13-29)27-22-7-4-18-5-8-23(16-20(18)15-22)33-17-25(31)28-11-2-3-12-28/h5-6,8-9,14,16,22,27,29-30,32H,2-4,7,10-13,15,17H2,1H3/t22-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.57 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70307269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).