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

C20H18N4O2 — CID 3659388

IUPAC6-methyl-2-oxo-N-(2-phenylethyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCn1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C20H18N4O2/c1-23-16(19(25)21-11-10-14-7-3-2-4-8-14)13-15-18(23)22-17-9-5-6-12-24(17)20(15)26/h2-9,12-13H,10-11H2,1H3,(H,21,25)
InChIKeyYYLNWHDRODWDKV-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.16
Rot. Bonds4

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

6-methyl-2-oxo-N-(2-phenylethyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 3659388) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 6-methyl-2-oxo-N-(2-phenylethyl)-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-(2-phenylethyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID3659388
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name6-methyl-2-oxo-N-(2-phenylethyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCn1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C20H18N4O2/c1-23-16(19(25)21-11-10-14-7-3-2-4-8-14)13-15-18(23)22-17-9-5-6-12-24(17)20(15)26/h2-9,12-13H,10-11H2,1H3,(H,21,25)
InChIKeyYYLNWHDRODWDKV-UHFFFAOYSA-N
XLogP2.16
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-N-(2-phenylethyl)-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-(2-phenylethyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 3659388) is 6-methyl-2-oxo-N-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is Cn1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 6-methyl-2-oxo-N-(2-phenylethyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is YYLNWHDRODWDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-23-16(19(25)21-11-10-14-7-3-2-4-8-14)13-15-18(23)22-17-9-5-6-12-24(17)20(15)26/h2-9,12-13H,10-11H2,1H3,(H,21,25).
What are the key properties of 6-methyl-2-oxo-N-(2-phenylethyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
6-methyl-2-oxo-N-(2-phenylethyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 2.16, 4 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-(2-phenylethyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 3659388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).