2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide

C20H21N5O3 — CID 56758946

IUPAC2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide
SMILESCOc1cc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)ccc1OCC(N)=O
InChIInChI=1S/C20H21N5O3/c1-27-15-8-12(2-3-14(15)28-10-16(22)26)17-13(9-21)20(23)24-18-11-4-6-25(7-5-11)19(17)18/h2-3,8,11H,4-7,10H2,1H3,(H2,22,26)(H2,23,24)
InChIKeyYCCLLOQZOGBVCF-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.77
Rot. Bonds5

About 2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide

2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide (PubChem CID 56758946) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide
PubChem CID56758946
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide
SMILESCOc1cc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)ccc1OCC(N)=O
InChIInChI=1S/C20H21N5O3/c1-27-15-8-12(2-3-14(15)28-10-16(22)26)17-13(9-21)20(23)24-18-11-4-6-25(7-5-11)19(17)18/h2-3,8,11H,4-7,10H2,1H3,(H2,22,26)(H2,23,24)
InChIKeyYCCLLOQZOGBVCF-UHFFFAOYSA-N
XLogP1.77
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide with MolForge

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Related Compounds

5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56746322
(8R)-2-amino-4-(3,4-dimethoxyphenyl)-8-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7114169
methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672
2-amino-6-ethoxy-4-(4-ethoxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 8615264
2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile
CID 169397653
2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetamide
CID 168587737
2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid
CID 171330678
2-amino-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3116798
2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3142260
5-amino-3-[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-5-yl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 98268543
2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3274886
6-cyclopentyl-5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-amine
CID 90833965

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide (CID 56758946) is 2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide is COc1cc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide?
The InChIKey is YCCLLOQZOGBVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-27-15-8-12(2-3-14(15)28-10-16(22)26)17-13(9-21)20(23)24-18-11-4-6-25(7-5-11)19(17)18/h2-3,8,11H,4-7,10H2,1H3,(H2,22,26)(H2,23,24).
What are the key properties of 2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide?
2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide has a molecular weight of 379.42 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 56758946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).