ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate

C20H22N4O3S — CID 2961994

IUPACethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIInChI=1S/C20H22N4O3S/c1-4-26-19(25)24-7-5-20(6-8-24)13(10-21)17(22)27-15-14-11(2)9-12(3)23-18(14)28-16(15)20/h9H,4-8,22H2,1-3H3
InChIKeyDXMGLLMYIKNFJL-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.49
Rot. Bonds1

About ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate

ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate (PubChem CID 2961994) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate
PubChem CID2961994
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIInChI=1S/C20H22N4O3S/c1-4-26-19(25)24-7-5-20(6-8-24)13(10-21)17(22)27-15-14-11(2)9-12(3)23-18(14)28-16(15)20/h9H,4-8,22H2,1-3H3
InChIKeyDXMGLLMYIKNFJL-UHFFFAOYSA-N
XLogP3.49
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate (CID 2961994) is ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12.
What is the InChIKey of ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate?
The InChIKey is DXMGLLMYIKNFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-26-19(25)24-7-5-20(6-8-24)13(10-21)17(22)27-15-14-11(2)9-12(3)23-18(14)28-16(15)20/h9H,4-8,22H2,1-3H3.
What are the key properties of ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate?
ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-cyano-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 2961994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).