6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C17H20N4O2 — CID 3659396

IUPAC6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIInChI=1S/C17H20N4O2/c1-3-4-6-9-18-16(22)13-11-12-15(20(13)2)19-14-8-5-7-10-21(14)17(12)23/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H,18,22)
InChIKeyZGDCIKIXGIICKU-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.11
Rot. Bonds5

About 6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 3659396) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID3659396
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIInChI=1S/C17H20N4O2/c1-3-4-6-9-18-16(22)13-11-12-15(20(13)2)19-14-8-5-7-10-21(14)17(12)23/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H,18,22)
InChIKeyZGDCIKIXGIICKU-UHFFFAOYSA-N
XLogP2.11
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of 6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 3659396) is 6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for 6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for 6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CCCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n1C.
What is the InChIKey of 6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is ZGDCIKIXGIICKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-3-4-6-9-18-16(22)13-11-12-15(20(13)2)19-14-8-5-7-10-21(14)17(12)23/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H,18,22).
What are the key properties of 6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-N-pentyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 3659396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).