3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile

C14H13N5O — CID 24805200

IUPAC3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
SMILESCCc1nc(C)c2c(C#N)nc3ccc(OC)nc3n12
InChIInChI=1S/C14H13N5O/c1-4-11-16-8(2)13-10(7-15)17-9-5-6-12(20-3)18-14(9)19(11)13/h5-6H,4H2,1-3H3
InChIKeyFNEMLGVCPFUZQV-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.03
Rot. Bonds2

About 3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile

3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile (PubChem CID 24805200) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile.

Molecular Properties

Compound Name3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
PubChem CID24805200
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
SMILESCCc1nc(C)c2c(C#N)nc3ccc(OC)nc3n12
InChIInChI=1S/C14H13N5O/c1-4-11-16-8(2)13-10(7-15)17-9-5-6-12(20-3)18-14(9)19(11)13/h5-6H,4H2,1-3H3
InChIKeyFNEMLGVCPFUZQV-UHFFFAOYSA-N
XLogP2.03
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
The IUPAC name of 3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile (CID 24805200) is 3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile.
What is the SMILES notation for 3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
The canonical SMILES for 3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile is CCc1nc(C)c2c(C#N)nc3ccc(OC)nc3n12.
What is the InChIKey of 3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
The InChIKey is FNEMLGVCPFUZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-4-11-16-8(2)13-10(7-15)17-9-5-6-12(20-3)18-14(9)19(11)13/h5-6H,4H2,1-3H3.
What are the key properties of 3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile is sourced from PubChem (CID 24805200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).