3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium

C24H31N4O3Y- — CID 168982928

IUPAC3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium
SMILESC[N-]C.Cc1c(N)cccc1Cc1c(CN2CCNCC2)c2ccc(O)cc2oc1=O.[Y]
InChIInChI=1S/C22H25N3O3.C2H6N.Y/c1-14-15(3-2-4-20(14)23)11-18-19(13-25-9-7-24-8-10-25)17-6-5-16(26)12-21(17)28-22(18)27;1-3-2;/h2-6,12,24,26H,7-11,13,23H2,1H3;1-2H3;/q;-1;
InChIKeyQFJCZCFZOQRROY-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.00
Rot. Bonds4

About 3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium

3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium (PubChem CID 168982928) has the molecular formula C24H31N4O3Y- and a molecular weight of 512.44 g/mol. Its IUPAC name is 3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium.

Molecular Properties

Compound Name3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium
PubChem CID168982928
Molecular FormulaC24H31N4O3Y-
Molecular Weight512.44 g/mol
Exact Mass512.15
IUPAC Name3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium
SMILESC[N-]C.Cc1c(N)cccc1Cc1c(CN2CCNCC2)c2ccc(O)cc2oc1=O.[Y]
InChIInChI=1S/C22H25N3O3.C2H6N.Y/c1-14-15(3-2-4-20(14)23)11-18-19(13-25-9-7-24-8-10-25)17-6-5-16(26)12-21(17)28-22(18)27;1-3-2;/h2-6,12,24,26H,7-11,13,23H2,1H3;1-2H3;/q;-1;
InChIKeyQFJCZCFZOQRROY-UHFFFAOYSA-N
XLogP3.00
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium
CID 168982974
CID 88930307
CID 88930307
3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one
CID 168982880
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 158586516
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
[3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid
CID 172556921
4-ethyl-7-hydroxy-3-methylchromen-2-one
CID 13309299
4-[(7-hydroxy-2-oxochromen-4-yl)methyl]piperazin-2-one
CID 27215307
[2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide
CID 168982902
3-(piperazin-1-ylmethyl)-1-benzofuran-6-ol
CID 117177562
7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
CID 58676736

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium?
The IUPAC name of 3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium (CID 168982928) is 3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium.
What is the SMILES notation for 3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium?
The canonical SMILES for 3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium is C[N-]C.Cc1c(N)cccc1Cc1c(CN2CCNCC2)c2ccc(O)cc2oc1=O.[Y].
What is the InChIKey of 3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium?
The InChIKey is QFJCZCFZOQRROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.C2H6N.Y/c1-14-15(3-2-4-20(14)23)11-18-19(13-25-9-7-24-8-10-25)17-6-5-16(26)12-21(17)28-22(18)27;1-3-2;/h2-6,12,24,26H,7-11,13,23H2,1H3;1-2H3;/q;-1;.
What are the key properties of 3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium?
3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium has a molecular weight of 512.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium is sourced from PubChem (CID 168982928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).