2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

C21H16N4O3 — CID 1080329

IUPAC2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCOc1cc2c(cc1C=C1C(C)=C(C#N)c3nc(N)c(C#N)c(C)c31)OCO2
InChIInChI=1S/C21H16N4O3/c1-10-13(4-12-5-17-18(28-9-27-17)6-16(12)26-3)19-11(2)15(8-23)21(24)25-20(19)14(10)7-22/h4-6H,9H2,1-3H3,(H2,24,25)
InChIKeyLTTDGGZJXXESBY-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.43
Rot. Bonds2

About 2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 1080329) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID1080329
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCOc1cc2c(cc1C=C1C(C)=C(C#N)c3nc(N)c(C#N)c(C)c31)OCO2
InChIInChI=1S/C21H16N4O3/c1-10-13(4-12-5-17-18(28-9-27-17)6-16(12)26-3)19-11(2)15(8-23)21(24)25-20(19)14(10)7-22/h4-6H,9H2,1-3H3,(H2,24,25)
InChIKeyLTTDGGZJXXESBY-UHFFFAOYSA-N
XLogP3.43
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 990162
2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 1082923
(5Z)-2-amino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135501351
(5Z)-2-amino-4,6-dimethyl-5-[(2-methylphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
CID 919864
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
ethyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 3747173
(5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
CID 21229915
(5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 5439598
2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124581288
2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-5-bromo-2-ethoxyphenoxy]acetic acid
CID 171989409
2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135856348

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of 2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 1080329) is 2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for 2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for 2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is COc1cc2c(cc1C=C1C(C)=C(C#N)c3nc(N)c(C#N)c(C)c31)OCO2.
What is the InChIKey of 2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is LTTDGGZJXXESBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-10-13(4-12-5-17-18(28-9-27-17)6-16(12)26-3)19-11(2)15(8-23)21(24)25-20(19)14(10)7-22/h4-6H,9H2,1-3H3,(H2,24,25).
What are the key properties of 2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 372.38 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 1080329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).