9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile

C28H22N8O2 — CID 23936971

IUPAC9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
SMILESCCc1nc2c(c3nc(C#N)c(C#N)nc3n2CCc2ccc(OC)c(OC)c2)c2nc3ccccc3n12
InChIInChI=1S/C28H22N8O2/c1-4-23-34-26-24(27-32-17-7-5-6-8-20(17)36(23)27)25-28(33-19(15-30)18(14-29)31-25)35(26)12-11-16-9-10-21(37-2)22(13-16)38-3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyUPAVGBXHYDIJNS-UHFFFAOYSA-N
MW502.54 g/mol
LogP4.35
Rot. Bonds6

About 9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile

9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile (PubChem CID 23936971) has the molecular formula C28H22N8O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile.

Molecular Properties

Compound Name9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
PubChem CID23936971
Molecular FormulaC28H22N8O2
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
SMILESCCc1nc2c(c3nc(C#N)c(C#N)nc3n2CCc2ccc(OC)c(OC)c2)c2nc3ccccc3n12
InChIInChI=1S/C28H22N8O2/c1-4-23-34-26-24(27-32-17-7-5-6-8-20(17)36(23)27)25-28(33-19(15-30)18(14-29)31-25)35(26)12-11-16-9-10-21(37-2)22(13-16)38-3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyUPAVGBXHYDIJNS-UHFFFAOYSA-N
XLogP4.35
TPSA126.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile with MolForge

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Related Compounds

[5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate
CID 3828976
12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
CID 23906047
N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide
CID 993053
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988431
butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 5179818
11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4908634
2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole
CID 18878488
2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole
CID 18878494
[8-ethyl-5-[2-(4-fluorophenyl)ethyl]-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate
CID 4596863
13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 4301858
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1398575

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile?
The IUPAC name of 9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile (CID 23936971) is 9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile.
What is the SMILES notation for 9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile?
The canonical SMILES for 9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile is CCc1nc2c(c3nc(C#N)c(C#N)nc3n2CCc2ccc(OC)c(OC)c2)c2nc3ccccc3n12.
What is the InChIKey of 9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile?
The InChIKey is UPAVGBXHYDIJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O2/c1-4-23-34-26-24(27-32-17-7-5-6-8-20(17)36(23)27)25-28(33-19(15-30)18(14-29)31-25)35(26)12-11-16-9-10-21(37-2)22(13-16)38-3/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of 9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile?
9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile has a molecular weight of 502.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile is sourced from PubChem (CID 23936971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).