1'-acetyl-4-amino-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

C19H20N4O2S — CID 654562

IUPAC1'-acetyl-4-amino-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
SMILESCC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIInChI=1S/C19H20N4O2S/c1-10-8-11(2)22-18-14(10)15-16(26-18)19(13(9-20)17(21)25-15)4-6-23(7-5-19)12(3)24/h8H,4-7,21H2,1-3H3
InChIKeyPYEGXOYTEVCVJJ-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.88
Rot. Bonds

About 1'-acetyl-4-amino-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

1'-acetyl-4-amino-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 654562) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1'-acetyl-4-amino-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 Name1'-acetyl-4-amino-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 CID654562
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name1'-acetyl-4-amino-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
SMILESCC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIInChI=1S/C19H20N4O2S/c1-10-8-11(2)22-18-14(10)15-16(26-18)19(13(9-20)17(21)25-15)4-6-23(7-5-19)12(3)24/h8H,4-7,21H2,1-3H3
InChIKeyPYEGXOYTEVCVJJ-UHFFFAOYSA-N
XLogP2.88
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-acetyl-4-amino-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 1'-acetyl-4-amino-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 1'-acetyl-4-amino-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 654562) is 1'-acetyl-4-amino-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 1'-acetyl-4-amino-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 1'-acetyl-4-amino-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 CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12.
What is the InChIKey of 1'-acetyl-4-amino-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 PYEGXOYTEVCVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-10-8-11(2)22-18-14(10)15-16(26-18)19(13(9-20)17(21)25-15)4-6-23(7-5-19)12(3)24/h8H,4-7,21H2,1-3H3.
What are the key properties of 1'-acetyl-4-amino-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?
1'-acetyl-4-amino-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 368.46 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-4-amino-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 654562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).