methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C25H24N6O5 — CID 168563223

IUPACmethyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCn1c(=O)c(-n2nc3ccccc3n2)cc2ccc(NC3=C(C(=O)OC)CN(CCO)C3=O)cc21
InChIInChI=1S/C25H24N6O5/c1-3-30-20-13-16(26-22-17(25(35)36-2)14-29(10-11-32)24(22)34)9-8-15(20)12-21(23(30)33)31-27-18-6-4-5-7-19(18)28-31/h4-9,12-13,26,32H,3,10-11,14H2,1-2H3
InChIKeyUEXCXKQOQGYHJO-UHFFFAOYSA-N
MW488.50 g/mol
LogP1.43
Rot. Bonds7

About methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563223) has the molecular formula C25H24N6O5 and a molecular weight of 488.50 g/mol. Its IUPAC name is methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563223
Molecular FormulaC25H24N6O5
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Namemethyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCn1c(=O)c(-n2nc3ccccc3n2)cc2ccc(NC3=C(C(=O)OC)CN(CCO)C3=O)cc21
InChIInChI=1S/C25H24N6O5/c1-3-30-20-13-16(26-22-17(25(35)36-2)14-29(10-11-32)24(22)34)9-8-15(20)12-21(23(30)33)31-27-18-6-4-5-7-19(18)28-31/h4-9,12-13,26,32H,3,10-11,14H2,1-2H3
InChIKeyUEXCXKQOQGYHJO-UHFFFAOYSA-N
XLogP1.43
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563223) is methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCn1c(=O)c(-n2nc3ccccc3n2)cc2ccc(NC3=C(C(=O)OC)CN(CCO)C3=O)cc21.
What is the InChIKey of methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is UEXCXKQOQGYHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O5/c1-3-30-20-13-16(26-22-17(25(35)36-2)14-29(10-11-32)24(22)34)9-8-15(20)12-21(23(30)33)31-27-18-6-4-5-7-19(18)28-31/h4-9,12-13,26,32H,3,10-11,14H2,1-2H3.
What are the key properties of methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).