(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium

C22H19N2O3+ — CID 7678829

IUPAC(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium
SMILESO=c1cc(-c2ccccc2)c2ccc(O)c(C[NH2+]Cc3cccnc3)c2o1
InChIInChI=1S/C22H18N2O3/c25-20-9-8-17-18(16-6-2-1-3-7-16)11-21(26)27-22(17)19(20)14-24-13-15-5-4-10-23-12-15/h1-12,24-25H,13-14H2/p+1
InChIKeyZIZPYNGZRUNYJJ-UHFFFAOYSA-O
MW359.41 g/mol
LogP2.82
Rot. Bonds5

About (7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium

(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium (PubChem CID 7678829) has the molecular formula C22H19N2O3+ and a molecular weight of 359.41 g/mol. Its IUPAC name is (7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium.

Molecular Properties

Compound Name(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium
PubChem CID7678829
Molecular FormulaC22H19N2O3+
Molecular Weight359.41 g/mol
Exact Mass359.14
IUPAC Name(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium
SMILESO=c1cc(-c2ccccc2)c2ccc(O)c(C[NH2+]Cc3cccnc3)c2o1
InChIInChI=1S/C22H18N2O3/c25-20-9-8-17-18(16-6-2-1-3-7-16)11-21(26)27-22(17)19(20)14-24-13-15-5-4-10-23-12-15/h1-12,24-25H,13-14H2/p+1
InChIKeyZIZPYNGZRUNYJJ-UHFFFAOYSA-O
XLogP2.82
TPSA79.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate
CID 6951436
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371
(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5449848
8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one
CID 143665253
bis(pyridin-3-ylmethyl)azanium
CID 6946562
6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4971293
pyridin-3-ylmethyl(pyridin-4-ylmethyl)azanium
CID 6946563
8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one
CID 97264654
7-(2-aminoethoxy)-8-hydroxy-4-phenylchromen-2-one
CID 143848879
7,8-bis[(4-fluorophenyl)methoxy]-4-phenylchromen-2-one
CID 2365309
4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 95399181

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium?
The IUPAC name of (7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium (CID 7678829) is (7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium.
What is the SMILES notation for (7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium?
The canonical SMILES for (7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium is O=c1cc(-c2ccccc2)c2ccc(O)c(C[NH2+]Cc3cccnc3)c2o1.
What is the InChIKey of (7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium?
The InChIKey is ZIZPYNGZRUNYJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18N2O3/c25-20-9-8-17-18(16-6-2-1-3-7-16)11-21(26)27-22(17)19(20)14-24-13-15-5-4-10-23-12-15/h1-12,24-25H,13-14H2/p+1.
What are the key properties of (7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium?
(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium has a molecular weight of 359.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium is sourced from PubChem (CID 7678829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).