2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile

C20H17N4O+ — CID 4122061

IUPAC2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
SMILESCOc1ccc(C=C2C(C)=C(C#N)c3[nH+]c(N)c(C#N)c(C)c32)cc1
InChIInChI=1S/C20H16N4O/c1-11-15(8-13-4-6-14(25-3)7-5-13)18-12(2)17(10-22)20(23)24-19(18)16(11)9-21/h4-8H,1-3H3,(H2,23,24)/p+1
InChIKeyKWVDDBVJSTWDAD-UHFFFAOYSA-O
MW329.38 g/mol
LogP3.12
Rot. Bonds2

About 2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile

2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile (PubChem CID 4122061) has the molecular formula C20H17N4O+ and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
PubChem CID4122061
Molecular FormulaC20H17N4O+
Molecular Weight329.38 g/mol
Exact Mass329.14
IUPAC Name2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
SMILESCOc1ccc(C=C2C(C)=C(C#N)c3[nH+]c(N)c(C#N)c(C)c32)cc1
InChIInChI=1S/C20H16N4O/c1-11-15(8-13-4-6-14(25-3)7-5-13)18-12(2)17(10-22)20(23)24-19(18)16(11)9-21/h4-8H,1-3H3,(H2,23,24)/p+1
InChIKeyKWVDDBVJSTWDAD-UHFFFAOYSA-O
XLogP3.12
TPSA96.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate
CID 6969713
2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6959063
2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6996872
4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2018822
2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 7007456
2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6982309
2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6961303
(5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
CID 21229915
2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 1082923
(2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid
CID 98075331
(5Z)-2-amino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135501351
2-amino-5-[[4-(diethylamino)phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 4659852

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The IUPAC name of 2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile (CID 4122061) is 2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile.
What is the SMILES notation for 2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The canonical SMILES for 2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile is COc1ccc(C=C2C(C)=C(C#N)c3[nH+]c(N)c(C#N)c(C)c32)cc1.
What is the InChIKey of 2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The InChIKey is KWVDDBVJSTWDAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16N4O/c1-11-15(8-13-4-6-14(25-3)7-5-13)18-12(2)17(10-22)20(23)24-19(18)16(11)9-21/h4-8H,1-3H3,(H2,23,24)/p+1.
What are the key properties of 2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile has a molecular weight of 329.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile is sourced from PubChem (CID 4122061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).