5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol

C22H25NO4 — CID 53380558

IUPAC5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESCOc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIInChI=1S/C22H25NO4/c1-14(23-13-21(26)16-10-17(24)12-18(25)11-16)9-15-7-8-22(27-2)20-6-4-3-5-19(15)20/h3-8,10-12,14,21,23-26H,9,13H2,1-2H3/t14-,21+/m1/s1
InChIKeyMLQLUFQBFMFXJO-SZNDQCEHSA-N
MW367.45 g/mol
LogP3.51
Rot. Bonds7

About 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol

5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol (PubChem CID 53380558) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol
PubChem CID53380558
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESCOc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIInChI=1S/C22H25NO4/c1-14(23-13-21(26)16-10-17(24)12-18(25)11-16)9-15-7-8-22(27-2)20-6-4-3-5-19(15)20/h3-8,10-12,14,21,23-26H,9,13H2,1-2H3/t14-,21+/m1/s1
InChIKeyMLQLUFQBFMFXJO-SZNDQCEHSA-N
XLogP3.51
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol (CID 53380558) is 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol is COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
The InChIKey is MLQLUFQBFMFXJO-SZNDQCEHSA-N. The full InChI is InChI=1S/C22H25NO4/c1-14(23-13-21(26)16-10-17(24)12-18(25)11-16)9-15-7-8-22(27-2)20-6-4-3-5-19(15)20/h3-8,10-12,14,21,23-26H,9,13H2,1-2H3/t14-,21+/m1/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol has a molecular weight of 367.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 53380558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).