3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate

C44H48N6O5 — CID 160968224

IUPAC3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C1/c2ccncc2-c2ncccc21.CCCCC(CC)COC(=O)CC#N.O=C1c2ccncc2-c2ncccc21
InChIInChI=1S/C22H23N3O2.C11H6N2O.C11H19NO2/c1-3-5-7-15(4-2)14-27-22(26)18(12-23)20-16-9-11-24-13-19(16)21-17(20)8-6-10-25-21;14-11-7-3-5-12-6-9(7)10-8(11)2-1-4-13-10;1-3-5-6-10(4-2)9-14-11(13)7-8-12/h6,8-11,13,15H,3-5,7,14H2,1-2H3;1-6H;10H,3-7,9H2,1-2H3/b20-18-;;
InChIKeySXXFJDWTJPMZSZ-DJOSVPKASA-N
MW740.91 g/mol
LogP8.89
Rot. Bonds14

About 3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate

3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate (PubChem CID 160968224) has the molecular formula C44H48N6O5 and a molecular weight of 740.91 g/mol. Its IUPAC name is 3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate.

Molecular Properties

Compound Name3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate
PubChem CID160968224
Molecular FormulaC44H48N6O5
Molecular Weight740.91 g/mol
Exact Mass740.37
IUPAC Name3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C1/c2ccncc2-c2ncccc21.CCCCC(CC)COC(=O)CC#N.O=C1c2ccncc2-c2ncccc21
InChIInChI=1S/C22H23N3O2.C11H6N2O.C11H19NO2/c1-3-5-7-15(4-2)14-27-22(26)18(12-23)20-16-9-11-24-13-19(16)21-17(20)8-6-10-25-21;14-11-7-3-5-12-6-9(7)10-8(11)2-1-4-13-10;1-3-5-6-10(4-2)9-14-11(13)7-8-12/h6,8-11,13,15H,3-5,7,14H2,1-2H3;1-6H;10H,3-7,9H2,1-2H3/b20-18-;;
InChIKeySXXFJDWTJPMZSZ-DJOSVPKASA-N
XLogP8.89
TPSA168.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate with MolForge

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Launch Full Analysis

Related Compounds

benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate
CID 158728601
2-ethylhexyl (2Z)-2-cyano-2-(5-oxobenzo[g]quinazolin-10-ylidene)acetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxopyrido[2,3-g]quinolin-10-ylidene)acetate;2-ethylhexyl 2-cyano-2-(5-oxopyrido[3,2-g]quinolin-10-ylidene)acetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxopyrimido[4,5-g]quinazolin-10-ylidene)acetate
CID 158046803
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CID 153378187
2-ethylhexyl (2Z)-2-cyano-2-(9-oxoanthracen-2-ylidene)acetate
CID 153378255
2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
CID 153378262
2-ethylhexyl pyridine-2-carboxylate
CID 46198409
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile
CID 159865523
2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate
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Frequently Asked Questions

What is the IUPAC name of 3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate?
The IUPAC name of 3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate (CID 160968224) is 3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate.
What is the SMILES notation for 3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate?
The canonical SMILES for 3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate is CCCCC(CC)COC(=O)/C(C#N)=C1/c2ccncc2-c2ncccc21.CCCCC(CC)COC(=O)CC#N.O=C1c2ccncc2-c2ncccc21.
What is the InChIKey of 3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate?
The InChIKey is SXXFJDWTJPMZSZ-DJOSVPKASA-N. The full InChI is InChI=1S/C22H23N3O2.C11H6N2O.C11H19NO2/c1-3-5-7-15(4-2)14-27-22(26)18(12-23)20-16-9-11-24-13-19(16)21-17(20)8-6-10-25-21;14-11-7-3-5-12-6-9(7)10-8(11)2-1-4-13-10;1-3-5-6-10(4-2)9-14-11(13)7-8-12/h6,8-11,13,15H,3-5,7,14H2,1-2H3;1-6H;10H,3-7,9H2,1-2H3/b20-18-;;.
What are the key properties of 3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate?
3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate has a molecular weight of 740.91 g/mol, XLogP of 8.89, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate is sourced from PubChem (CID 160968224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).