4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile

C18H14N4OS — CID 11838460

IUPAC4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
SMILESCc1cc(C)c2c3c(sc2n1)C(c1cccnc1)C(C#N)=C(N)O3
InChIInChI=1S/C18H14N4OS/c1-9-6-10(2)22-18-13(9)15-16(24-18)14(11-4-3-5-21-8-11)12(7-19)17(20)23-15/h3-6,8,14H,20H2,1-2H3
InChIKeyVQHPRRDVDAAKQA-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.53
Rot. Bonds1

About 4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile

4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile (PubChem CID 11838460) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
PubChem CID11838460
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
SMILESCc1cc(C)c2c3c(sc2n1)C(c1cccnc1)C(C#N)=C(N)O3
InChIInChI=1S/C18H14N4OS/c1-9-6-10(2)22-18-13(9)15-16(24-18)14(11-4-3-5-21-8-11)12(7-19)17(20)23-15/h3-6,8,14H,20H2,1-2H3
InChIKeyVQHPRRDVDAAKQA-UHFFFAOYSA-N
XLogP3.53
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_D(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
The IUPAC name of 4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile (CID 11838460) is 4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile.
What is the SMILES notation for 4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
The canonical SMILES for 4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile is Cc1cc(C)c2c3c(sc2n1)C(c1cccnc1)C(C#N)=C(N)O3.
What is the InChIKey of 4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
The InChIKey is VQHPRRDVDAAKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-9-6-10(2)22-18-13(9)15-16(24-18)14(11-4-3-5-21-8-11)12(7-19)17(20)23-15/h3-6,8,14H,20H2,1-2H3.
What are the key properties of 4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile has a molecular weight of 334.40 g/mol, XLogP of 3.53, 1 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-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile is sourced from PubChem (CID 11838460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).