8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

C19H21N7O2 — CID 155001580

IUPAC8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESCCNC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cc(C#N)ccn1)C1CCN2C1
InChIInChI=1S/C19H21N7O2/c1-2-21-18(27)14-3-4-15-17(23-14)26(13-6-8-25(15)11-13)19(28)24-16-9-12(10-20)5-7-22-16/h3-5,7,9,13-14,23H,2,6,8,11H2,1H3,(H,21,27)(H,22,24,28)
InChIKeyZQGIRJOKNNCQME-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.71
Rot. Bonds3

About 8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (PubChem CID 155001580) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
PubChem CID155001580
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESCCNC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cc(C#N)ccn1)C1CCN2C1
InChIInChI=1S/C19H21N7O2/c1-2-21-18(27)14-3-4-15-17(23-14)26(13-6-8-25(15)11-13)19(28)24-16-9-12(10-20)5-7-22-16/h3-5,7,9,13-14,23H,2,6,8,11H2,1H3,(H,21,27)(H,22,24,28)
InChIKeyZQGIRJOKNNCQME-UHFFFAOYSA-N
XLogP0.71
TPSA113.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The IUPAC name of 8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (CID 155001580) is 8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.
What is the SMILES notation for 8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The canonical SMILES for 8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is CCNC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cc(C#N)ccn1)C1CCN2C1.
What is the InChIKey of 8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The InChIKey is ZQGIRJOKNNCQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-2-21-18(27)14-3-4-15-17(23-14)26(13-6-8-25(15)11-13)19(28)24-16-9-12(10-20)5-7-22-16/h3-5,7,9,13-14,23H,2,6,8,11H2,1H3,(H,21,27)(H,22,24,28).
What are the key properties of 8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide has a molecular weight of 379.42 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is sourced from PubChem (CID 155001580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).