2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

C21H18N4O2 — CID 1082923

IUPAC2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCOc1ccc(OC)c(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)c1
InChIInChI=1S/C21H18N4O2/c1-11-15(8-13-7-14(26-3)5-6-18(13)27-4)19-12(2)17(10-23)21(24)25-20(19)16(11)9-22/h5-8H,1-4H3,(H2,24,25)
InChIKeyODFLYPQEPWQGEL-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.71
Rot. Bonds3

About 2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 1082923) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID1082923
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCOc1ccc(OC)c(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)c1
InChIInChI=1S/C21H18N4O2/c1-11-15(8-13-7-14(26-3)5-6-18(13)27-4)19-12(2)17(10-23)21(24)25-20(19)16(11)9-22/h5-8H,1-4H3,(H2,24,25)
InChIKeyODFLYPQEPWQGEL-UHFFFAOYSA-N
XLogP3.71
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 1080329
(5Z)-2-amino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135501351
2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 3899909
2-amino-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 3156677
(5Z)-2-amino-4,6-dimethyl-5-[(2-methylphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
CID 919864
(5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
CID 21229915
ethyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 3747173
(5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 5439598
(5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 990162
4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1009425
(5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 1235591
(5Z)-2-amino-4,6-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
CID 126000376

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of 2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 1082923) is 2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for 2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for 2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is COc1ccc(OC)c(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)c1.
What is the InChIKey of 2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is ODFLYPQEPWQGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-11-15(8-13-7-14(26-3)5-6-18(13)27-4)19-12(2)17(10-23)21(24)25-20(19)16(11)9-22/h5-8H,1-4H3,(H2,24,25).
What are the key properties of 2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 358.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 1082923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).