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

C26H20N3O3+ — CID 72707681

IUPAC2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCc1cccc(C[n+]2cccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)c2)c1
InChIInChI=1S/C26H20N3O3/c1-16-6-4-7-17(12-16)14-29-11-5-8-18(15-29)22-20(13-27)25(28)32-24-19-9-2-3-10-21(19)31-26(30)23(22)24/h2-12,15,22H,14,28H2,1H3/q+1
InChIKeyYSKRUFBOQNVROA-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.66
Rot. Bonds3

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

2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 72707681) has the molecular formula C26H20N3O3+ and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID72707681
Molecular FormulaC26H20N3O3+
Molecular Weight422.46 g/mol
Exact Mass422.15
IUPAC Name2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCc1cccc(C[n+]2cccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)c2)c1
InChIInChI=1S/C26H20N3O3/c1-16-6-4-7-17(12-16)14-29-11-5-8-18(15-29)22-20(13-27)25(28)32-24-19-9-2-3-10-21(19)31-26(30)23(22)24/h2-12,15,22H,14,28H2,1H3/q+1
InChIKeyYSKRUFBOQNVROA-UHFFFAOYSA-N
XLogP3.66
TPSA93.13 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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102552229
(4R)-2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 100817215
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068
(4R)-2-amino-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 673966
(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039
2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 171662596
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 72707681) is 2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is Cc1cccc(C[n+]2cccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)c2)c1.
What is the InChIKey of 2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is YSKRUFBOQNVROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N3O3/c1-16-6-4-7-17(12-16)14-29-11-5-8-18(15-29)22-20(13-27)25(28)32-24-19-9-2-3-10-21(19)31-26(30)23(22)24/h2-12,15,22H,14,28H2,1H3/q+1.
What are the key properties of 2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 422.46 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 72707681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).