6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol

C39H59N5O9 — CID 70000881

IUPAC6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)n1.CC(C)NCC(O)c1cc(O)cc(O)c1.CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C16H22N2O3.C12H20N2O3.C11H17NO3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);4-5,11,13,15-17H,6-7H2,1-3H3;3-5,7,11-15H,6H2,1-2H3
InChIKeyKQFFEGMUFIYGCM-UHFFFAOYSA-N
MW741.93 g/mol
LogP3.87
Rot. Bonds13

About 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol

6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol (PubChem CID 70000881) has the molecular formula C39H59N5O9 and a molecular weight of 741.93 g/mol. Its IUPAC name is 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
PubChem CID70000881
Molecular FormulaC39H59N5O9
Molecular Weight741.93 g/mol
Exact Mass741.43
IUPAC Name6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)n1.CC(C)NCC(O)c1cc(O)cc(O)c1.CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C16H22N2O3.C12H20N2O3.C11H17NO3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);4-5,11,13,15-17H,6-7H2,1-3H3;3-5,7,11-15H,6H2,1-2H3
InChIKeyKQFFEGMUFIYGCM-UHFFFAOYSA-N
XLogP3.87
TPSA243.68 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.93
LogP ≤ 53.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol with MolForge

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Related Compounds

8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one
CID 688561
bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride
CID 66958037
8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;sulfuric acid
CID 70362996
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride
CID 67108168
8-hydroxy-5-[(1S)-1-hydroxypropyl]-1H-quinolin-2-one
CID 143600392
5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid
CID 141419025
5-[2-[(1-amino-2-methylpropan-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 10827434
[(1R,2S)-1-hydroxy-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)butan-2-yl]-propan-2-ylazanium
CID 6921794
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
8-hydroxy-5-[1-hydroxy-2-[4-(3-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164617771
5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol
CID 69278950
5-[2-(decylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 91244472

Frequently Asked Questions

What is the IUPAC name of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol (CID 70000881) is 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol is CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.CC(C)NCC(O)c1cc(O)cc(O)c1.CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol?
The InChIKey is KQFFEGMUFIYGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.C12H20N2O3.C11H17NO3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);4-5,11,13,15-17H,6-7H2,1-3H3;3-5,7,11-15H,6H2,1-2H3.
What are the key properties of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol?
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol has a molecular weight of 741.93 g/mol, XLogP of 3.87, 13 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 70000881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).