ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate

C29H24N6O3 — CID 134131920

IUPACethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccncc3)nnn2CC(=O)Nc2ccc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C29H24N6O3/c1-2-38-29(37)23-10-8-22(9-11-23)28-27(21-14-16-30-17-15-21)33-34-35(28)19-26(36)32-25-13-12-24(18-31-25)20-6-4-3-5-7-20/h3-18H,2,19H2,1H3,(H,31,32,36)
InChIKeyONELLWRKWXJTTO-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.88
Rot. Bonds8

About ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate

ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate (PubChem CID 134131920) has the molecular formula C29H24N6O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
PubChem CID134131920
Molecular FormulaC29H24N6O3
Molecular Weight504.55 g/mol
Exact Mass504.19
IUPAC Nameethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccncc3)nnn2CC(=O)Nc2ccc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C29H24N6O3/c1-2-38-29(37)23-10-8-22(9-11-23)28-27(21-14-16-30-17-15-21)33-34-35(28)19-26(36)32-25-13-12-24(18-31-25)20-6-4-3-5-7-20/h3-18H,2,19H2,1H3,(H,31,32,36)
InChIKeyONELLWRKWXJTTO-UHFFFAOYSA-N
XLogP4.88
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate (CID 134131920) is ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate is CCOC(=O)c1ccc(-c2c(-c3ccncc3)nnn2CC(=O)Nc2ccc(-c3ccccc3)cn2)cc1.
What is the InChIKey of ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate?
The InChIKey is ONELLWRKWXJTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3/c1-2-38-29(37)23-10-8-22(9-11-23)28-27(21-14-16-30-17-15-21)33-34-35(28)19-26(36)32-25-13-12-24(18-31-25)20-6-4-3-5-7-20/h3-18H,2,19H2,1H3,(H,31,32,36).
What are the key properties of ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate?
ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate has a molecular weight of 504.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate is sourced from PubChem (CID 134131920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).