4-amino-1'-ethyl-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]-5-carbonitrile

C19H22N4OS — CID 660238

IUPAC4-amino-1'-ethyl-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]-5-carbonitrile
SMILESCCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIInChI=1S/C19H22N4OS/c1-4-23-7-5-19(6-8-23)13(10-20)17(21)24-15-14-11(2)9-12(3)22-18(14)25-16(15)19/h9H,4-8,21H2,1-3H3
InChIKeyDLPOGPNKULDLLF-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.35
Rot. Bonds1

About 4-amino-1'-ethyl-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]-5-carbonitrile

4-amino-1'-ethyl-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]-5-carbonitrile (PubChem CID 660238) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-amino-1'-ethyl-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]-5-carbonitrile.

Molecular Properties

Compound Name4-amino-1'-ethyl-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]-5-carbonitrile
PubChem CID660238
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name4-amino-1'-ethyl-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]-5-carbonitrile
SMILESCCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIInChI=1S/C19H22N4OS/c1-4-23-7-5-19(6-8-23)13(10-20)17(21)24-15-14-11(2)9-12(3)22-18(14)25-16(15)19/h9H,4-8,21H2,1-3H3
InChIKeyDLPOGPNKULDLLF-UHFFFAOYSA-N
XLogP3.35
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-1'-ethyl-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]-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1'-ethyl-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]-5-carbonitrile?
The IUPAC name of 4-amino-1'-ethyl-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]-5-carbonitrile (CID 660238) is 4-amino-1'-ethyl-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]-5-carbonitrile.
What is the SMILES notation for 4-amino-1'-ethyl-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]-5-carbonitrile?
The canonical SMILES for 4-amino-1'-ethyl-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]-5-carbonitrile is CCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12.
What is the InChIKey of 4-amino-1'-ethyl-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]-5-carbonitrile?
The InChIKey is DLPOGPNKULDLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-4-23-7-5-19(6-8-23)13(10-20)17(21)24-15-14-11(2)9-12(3)22-18(14)25-16(15)19/h9H,4-8,21H2,1-3H3.
What are the key properties of 4-amino-1'-ethyl-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]-5-carbonitrile?
4-amino-1'-ethyl-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]-5-carbonitrile has a molecular weight of 354.48 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1'-ethyl-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]-5-carbonitrile is sourced from PubChem (CID 660238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).