8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid

C27H36N2O11 — CID 53357398

IUPAC8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESCOc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.O=C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C21H24N2O4.C6H12O7/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26);2-5,7-11H,1H2,(H,12,13)/t13-,19+;/m1./s1
InChIKeyWDVSPKKLSNBWLD-QVRIGTRMSA-N
MW564.59 g/mol
LogP-1.00
Rot. Bonds12

About 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid

8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 53357398) has the molecular formula C27H36N2O11 and a molecular weight of 564.59 g/mol. Its IUPAC name is 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Name8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID53357398
Molecular FormulaC27H36N2O11
Molecular Weight564.59 g/mol
Exact Mass564.23
IUPAC Name8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESCOc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.O=C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C21H24N2O4.C6H12O7/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26);2-5,7-11H,1H2,(H,12,13)/t13-,19+;/m1./s1
InChIKeyWDVSPKKLSNBWLD-QVRIGTRMSA-N
XLogP-1.00
TPSA233.03 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 5-1.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid with MolForge

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Related Compounds

5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
CID 69288614
5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 24771864
ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid
CID 143112640
8-hydroxy-5-[1-hydroxy-2-[4-(2-methoxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one
CID 164615126
N-[2-(4-chlorophenyl)ethyl]-2-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]acetamide
CID 11548305
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride
CID 69448117
(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
CID 123134656
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]quinolin-8-ol;hydrochloride
CID 174997330
8-hydroxy-5-[1-hydroxy-2-[4-(3-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164617771
N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]acetamide
CID 11606239
8-hydroxy-5-[(1S)-1-hydroxypropyl]-1H-quinolin-2-one
CID 143600392
[4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 71566170

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid (CID 53357398) is 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid is COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.O=C(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is WDVSPKKLSNBWLD-QVRIGTRMSA-N. The full InChI is InChI=1S/C21H24N2O4.C6H12O7/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26);2-5,7-11H,1H2,(H,12,13)/t13-,19+;/m1./s1.
What are the key properties of 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid?
8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 564.59 g/mol, XLogP of -1.00, 12 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 53357398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).