methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate

C24H22N4O4 — CID 3153444

IUPACmethyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)OC
InChIInChI=1S/C24H22N4O4/c1-5-31-20-9-15(6-7-19(20)32-12-21(29)30-4)8-16-13(2)17(10-25)23-22(16)14(3)18(11-26)24(27)28-23/h6-9H,5,12H2,1-4H3,(H2,27,28)
InChIKeyHETOGPHMGSFKQB-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.65
Rot. Bonds6

About methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate

methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate (PubChem CID 3153444) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
PubChem CID3153444
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Namemethyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)OC
InChIInChI=1S/C24H22N4O4/c1-5-31-20-9-15(6-7-19(20)32-12-21(29)30-4)8-16-13(2)17(10-25)23-22(16)14(3)18(11-26)24(27)28-23/h6-9H,5,12H2,1-4H3,(H2,27,28)
InChIKeyHETOGPHMGSFKQB-UHFFFAOYSA-N
XLogP3.65
TPSA131.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 1082925
ethyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 3747173
2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 990166
2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 3899909
2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid
CID 990150
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-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 3156677
2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135856348
4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1009425
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-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
CID 4028500
2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135822989

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate (CID 3153444) is methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate is CCOc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate?
The InChIKey is HETOGPHMGSFKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-5-31-20-9-15(6-7-19(20)32-12-21(29)30-4)8-16-13(2)17(10-25)23-22(16)14(3)18(11-26)24(27)28-23/h6-9H,5,12H2,1-4H3,(H2,27,28).
What are the key properties of methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate?
methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 430.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 3153444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).