N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide

C20H24N6O3 — CID 95798822

IUPACN-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide
SMILESCOCCNC(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3C)c21
InChIInChI=1S/C20H24N6O3/c1-14-6-3-4-7-16(14)26-19-15(12-23-26)18-22-8-5-10-24(18)20(28)25(19)13-17(27)21-9-11-29-2/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,21,27)
InChIKeyNLMLTVSQVVXCDU-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.34
Rot. Bonds6

About N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide

N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide (PubChem CID 95798822) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide
PubChem CID95798822
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC NameN-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide
SMILESCOCCNC(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3C)c21
InChIInChI=1S/C20H24N6O3/c1-14-6-3-4-7-16(14)26-19-15(12-23-26)18-22-8-5-10-24(18)20(28)25(19)13-17(27)21-9-11-29-2/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,21,27)
InChIKeyNLMLTVSQVVXCDU-UHFFFAOYSA-N
XLogP1.34
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide (CID 95798822) is N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide is COCCNC(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3C)c21.
What is the InChIKey of N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide?
The InChIKey is NLMLTVSQVVXCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-14-6-3-4-7-16(14)26-19-15(12-23-26)18-22-8-5-10-24(18)20(28)25(19)13-17(27)21-9-11-29-2/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,21,27).
What are the key properties of N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide?
N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide has a molecular weight of 396.45 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide is sourced from PubChem (CID 95798822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).