3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

C27H28N6O4 — CID 134407744

IUPAC3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCCOc1ccc(C23Cn4cc(-c5ccnn5CC)cc4C(=O)N2CCN3C(=O)c2conc2C)cc1
InChIInChI=1S/C27H28N6O4/c1-4-33-23(10-11-28-33)19-14-24-26(35)32-13-12-31(25(34)22-16-37-29-18(22)3)27(32,17-30(24)15-19)20-6-8-21(9-7-20)36-5-2/h6-11,14-16H,4-5,12-13,17H2,1-3H3
InChIKeyWOINCFCFKXZTHO-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.53
Rot. Bonds6

About 3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 134407744) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID134407744
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Name3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCCOc1ccc(C23Cn4cc(-c5ccnn5CC)cc4C(=O)N2CCN3C(=O)c2conc2C)cc1
InChIInChI=1S/C27H28N6O4/c1-4-33-23(10-11-28-33)19-14-24-26(35)32-13-12-31(25(34)22-16-37-29-18(22)3)27(32,17-30(24)15-19)20-6-8-21(9-7-20)36-5-2/h6-11,14-16H,4-5,12-13,17H2,1-3H3
InChIKeyWOINCFCFKXZTHO-UHFFFAOYSA-N
XLogP3.53
TPSA98.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The IUPAC name of 3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 134407744) is 3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is CCOc1ccc(C23Cn4cc(-c5ccnn5CC)cc4C(=O)N2CCN3C(=O)c2conc2C)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is WOINCFCFKXZTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-4-33-23(10-11-28-33)19-14-24-26(35)32-13-12-31(25(34)22-16-37-29-18(22)3)27(32,17-30(24)15-19)20-6-8-21(9-7-20)36-5-2/h6-11,14-16H,4-5,12-13,17H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 500.56 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 134407744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).