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

C18H22N4O2 — CID 4523317

IUPACN-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCCCN(CC)C(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIInChI=1S/C18H22N4O2/c1-4-6-10-21(5-2)18(24)14-12-13-16(20(14)3)19-15-9-7-8-11-22(15)17(13)23/h7-9,11-12H,4-6,10H2,1-3H3
InChIKeyUXBXZAMOLAMGEC-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.45
Rot. Bonds5

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

N-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 4523317) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID4523317
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCCCN(CC)C(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIInChI=1S/C18H22N4O2/c1-4-6-10-21(5-2)18(24)14-12-13-16(20(14)3)19-15-9-7-8-11-22(15)17(13)23/h7-9,11-12H,4-6,10H2,1-3H3
InChIKeyUXBXZAMOLAMGEC-UHFFFAOYSA-N
XLogP2.45
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 4523317) is N-butyl-N-ethyl-6-methyl-2-oxo-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 N-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CCCCN(CC)C(=O)c1cc2c(=O)n3ccccc3nc2n1C.
What is the InChIKey of N-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is UXBXZAMOLAMGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-6-10-21(5-2)18(24)14-12-13-16(20(14)3)19-15-9-7-8-11-22(15)17(13)23/h7-9,11-12H,4-6,10H2,1-3H3.
What are the key properties of N-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 4523317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).