8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride

C21H25ClN2O4 — CID 164617687

IUPAC8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride
SMILESCC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIInChI=1S/C21H24N2O4.ClH/c1-13(2-3-14-4-6-15(24)7-5-14)22-12-19(26)16-8-10-18(25)21-17(16)9-11-20(27)23-21;/h4-11,13,19,22,24-26H,2-3,12H2,1H3,(H,23,27);1H
InChIKeyQFFNQOMACOFGOX-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.01
Rot. Bonds7

About 8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride

8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride (PubChem CID 164617687) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride
PubChem CID164617687
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride
SMILESCC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIInChI=1S/C21H24N2O4.ClH/c1-13(2-3-14-4-6-15(24)7-5-14)22-12-19(26)16-8-10-18(25)21-17(16)9-11-20(27)23-21;/h4-11,13,19,22,24-26H,2-3,12H2,1H3,(H,23,27);1H
InChIKeyQFFNQOMACOFGOX-UHFFFAOYSA-N
XLogP3.01
TPSA105.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride (CID 164617687) is 8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride is CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl.
What is the InChIKey of 8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride?
The InChIKey is QFFNQOMACOFGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.ClH/c1-13(2-3-14-4-6-15(24)7-5-14)22-12-19(26)16-8-10-18(25)21-17(16)9-11-20(27)23-21;/h4-11,13,19,22,24-26H,2-3,12H2,1H3,(H,23,27);1H.
What are the key properties of 8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride?
8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 3.01, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 164617687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).