5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C21H24N4O3 — CID 87052581

IUPAC5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(C)C(=O)N1CCc2nc3cc(-c4ccc(OC)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C21H24N4O3/c1-4-13(2)20(26)24-10-9-17-16(12-24)21(27)25-19(22-17)11-18(23-25)14-5-7-15(28-3)8-6-14/h5-8,11,13,23H,4,9-10,12H2,1-3H3
InChIKeyZQCMPRTWLQXHGK-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.63
Rot. Bonds4

About 5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052581) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052581
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(C)C(=O)N1CCc2nc3cc(-c4ccc(OC)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C21H24N4O3/c1-4-13(2)20(26)24-10-9-17-16(12-24)21(27)25-19(22-17)11-18(23-25)14-5-7-15(28-3)8-6-14/h5-8,11,13,23H,4,9-10,12H2,1-3H3
InChIKeyZQCMPRTWLQXHGK-UHFFFAOYSA-N
XLogP2.63
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052581) is 5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCC(C)C(=O)N1CCc2nc3cc(-c4ccc(OC)cc4)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is ZQCMPRTWLQXHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-4-13(2)20(26)24-10-9-17-16(12-24)21(27)25-19(22-17)11-18(23-25)14-5-7-15(28-3)8-6-14/h5-8,11,13,23H,4,9-10,12H2,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 380.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-11-(2-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).