ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate

C23H19N5O5 — CID 154752251

IUPACethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2nnn(-c3cccc4ncccc34)c2C)c2c(c1)OCO2
InChIInChI=1S/C23H19N5O5/c1-3-31-23(30)14-10-17(21-19(11-14)32-12-33-21)25-22(29)20-13(2)28(27-26-20)18-8-4-7-16-15(18)6-5-9-24-16/h4-11H,3,12H2,1-2H3,(H,25,29)
InChIKeyRRYXIYCELOATCA-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.28
Rot. Bonds5

About ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate

ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate (PubChem CID 154752251) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
PubChem CID154752251
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Nameethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2nnn(-c3cccc4ncccc34)c2C)c2c(c1)OCO2
InChIInChI=1S/C23H19N5O5/c1-3-31-23(30)14-10-17(21-19(11-14)32-12-33-21)25-22(29)20-13(2)28(27-26-20)18-8-4-7-16-15(18)6-5-9-24-16/h4-11H,3,12H2,1-2H3,(H,25,29)
InChIKeyRRYXIYCELOATCA-UHFFFAOYSA-N
XLogP3.28
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate (CID 154752251) is ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate is CCOC(=O)c1cc(NC(=O)c2nnn(-c3cccc4ncccc34)c2C)c2c(c1)OCO2.
What is the InChIKey of ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
The InChIKey is RRYXIYCELOATCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5/c1-3-31-23(30)14-10-17(21-19(11-14)32-12-33-21)25-22(29)20-13(2)28(27-26-20)18-8-4-7-16-15(18)6-5-9-24-16/h4-11H,3,12H2,1-2H3,(H,25,29).
What are the key properties of ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate has a molecular weight of 445.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 154752251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).