2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile

C26H20N3O3+ — CID 91898797

IUPAC2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(c(=O)oc3ccccc23)C(c2cc[n+](Cc3ccccc3C)cc2)C1C#N
InChIInChI=1S/C26H20N3O3/c1-16-6-2-3-7-18(16)15-29-12-10-17(11-13-29)22-20(14-27)25(28)32-24-19-8-4-5-9-21(19)31-26(30)23(22)24/h2-13,20,22,28H,15H2,1H3/q+1/b28-25-
InChIKeyKOAWHYBDBSIYMT-FVDSYPCUSA-N
MW422.46 g/mol
LogP4.08
Rot. Bonds3

About 2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile

2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 91898797) has the molecular formula C26H20N3O3+ and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
PubChem CID91898797
Molecular FormulaC26H20N3O3+
Molecular Weight422.46 g/mol
Exact Mass422.15
IUPAC Name2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(c(=O)oc3ccccc23)C(c2cc[n+](Cc3ccccc3C)cc2)C1C#N
InChIInChI=1S/C26H20N3O3/c1-16-6-2-3-7-18(16)15-29-12-10-17(11-13-29)22-20(14-27)25(28)32-24-19-8-4-5-9-21(19)31-26(30)23(22)24/h2-13,20,22,28H,15H2,1H3/q+1/b28-25-
InChIKeyKOAWHYBDBSIYMT-FVDSYPCUSA-N
XLogP4.08
TPSA90.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 91898796
(3R,4R)-4-(furan-2-yl)-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 7114899
(2S,3S)-4-oxo-3-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carbonitrile
CID 102451654
methyl 3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972986
methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037847
2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 72707681
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
(4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 6934996
4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 91133130
(4S)-2-amino-4-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 697860
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2855827
6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile
CID 175687415

Frequently Asked Questions

What is the IUPAC name of 2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile (CID 91898797) is 2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile is [H]/N=C1\Oc2c(c(=O)oc3ccccc23)C(c2cc[n+](Cc3ccccc3C)cc2)C1C#N.
What is the InChIKey of 2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is KOAWHYBDBSIYMT-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H20N3O3/c1-16-6-2-3-7-18(16)15-29-12-10-17(11-13-29)22-20(14-27)25(28)32-24-19-8-4-5-9-21(19)31-26(30)23(22)24/h2-13,20,22,28H,15H2,1H3/q+1/b28-25-.
What are the key properties of 2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile?
2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 422.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 91898797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).