4-amino-11,13-dimethyl-1'-propylspiro[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

C20H24N4OS — CID 3156458

IUPAC4-amino-11,13-dimethyl-1'-propylspiro[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
SMILESCCCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIInChI=1S/C20H24N4OS/c1-4-7-24-8-5-20(6-9-24)14(11-21)18(22)25-16-15-12(2)10-13(3)23-19(15)26-17(16)20/h10H,4-9,22H2,1-3H3
InChIKeyRPXYJZGALJCEHV-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.74
Rot. Bonds2

About 4-amino-11,13-dimethyl-1'-propylspiro[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-11,13-dimethyl-1'-propylspiro[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 3156458) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 4-amino-11,13-dimethyl-1'-propylspiro[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-11,13-dimethyl-1'-propylspiro[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 CID3156458
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name4-amino-11,13-dimethyl-1'-propylspiro[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
SMILESCCCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIInChI=1S/C20H24N4OS/c1-4-7-24-8-5-20(6-9-24)14(11-21)18(22)25-16-15-12(2)10-13(3)23-19(15)26-17(16)20/h10H,4-9,22H2,1-3H3
InChIKeyRPXYJZGALJCEHV-UHFFFAOYSA-N
XLogP3.74
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-11,13-dimethyl-1'-propylspiro[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-11,13-dimethyl-1'-propylspiro[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 3156458) is 4-amino-11,13-dimethyl-1'-propylspiro[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-11,13-dimethyl-1'-propylspiro[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-11,13-dimethyl-1'-propylspiro[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 CCCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12.
What is the InChIKey of 4-amino-11,13-dimethyl-1'-propylspiro[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 RPXYJZGALJCEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-4-7-24-8-5-20(6-9-24)14(11-21)18(22)25-16-15-12(2)10-13(3)23-19(15)26-17(16)20/h10H,4-9,22H2,1-3H3.
What are the key properties of 4-amino-11,13-dimethyl-1'-propylspiro[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-11,13-dimethyl-1'-propylspiro[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 368.51 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-11,13-dimethyl-1'-propylspiro[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 3156458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).