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

C21H20N4O3 — CID 3659392

IUPACN-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n2C)cc1
InChIInChI=1S/C21H20N4O3/c1-24-17(20(26)22-11-10-14-6-8-15(28-2)9-7-14)13-16-19(24)23-18-5-3-4-12-25(18)21(16)27/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)
InChIKeyLHUCQWQCDQJVLF-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.17
Rot. Bonds5

About N-[2-(4-methoxyphenyl)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-[2-(4-methoxyphenyl)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 3659392) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)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-[2-(4-methoxyphenyl)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 CID3659392
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n2C)cc1
InChIInChI=1S/C21H20N4O3/c1-24-17(20(26)22-11-10-14-6-8-15(28-2)9-7-14)13-16-19(24)23-18-5-3-4-12-25(18)21(16)27/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)
InChIKeyLHUCQWQCDQJVLF-UHFFFAOYSA-N
XLogP2.17
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-methoxyphenyl)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-[2-(4-methoxyphenyl)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-[2-(4-methoxyphenyl)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 3659392) is N-[2-(4-methoxyphenyl)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-[2-(4-methoxyphenyl)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-[2-(4-methoxyphenyl)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 COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n2C)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)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 LHUCQWQCDQJVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-24-17(20(26)22-11-10-14-6-8-15(28-2)9-7-14)13-16-19(24)23-18-5-3-4-12-25(18)21(16)27/h3-9,12-13H,10-11H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(4-methoxyphenyl)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-[2-(4-methoxyphenyl)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 376.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)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 3659392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).