methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate

C22H21N3O4 — CID 134948347

IUPACmethyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc3cccnc23)c(N2CCOCC2)c1
InChIInChI=1S/C22H21N3O4/c1-28-22(27)16-7-8-17(19(14-16)25-10-12-29-13-11-25)21(26)24-18-6-2-4-15-5-3-9-23-20(15)18/h2-9,14H,10-13H2,1H3,(H,24,26)
InChIKeyYMJRULAGARSQTJ-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.11
Rot. Bonds4

About methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate

methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate (PubChem CID 134948347) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate
PubChem CID134948347
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc3cccnc23)c(N2CCOCC2)c1
InChIInChI=1S/C22H21N3O4/c1-28-22(27)16-7-8-17(19(14-16)25-10-12-29-13-11-25)21(26)24-18-6-2-4-15-5-3-9-23-20(15)18/h2-9,14H,10-13H2,1H3,(H,24,26)
InChIKeyYMJRULAGARSQTJ-UHFFFAOYSA-N
XLogP3.11
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate?
The IUPAC name of methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate (CID 134948347) is methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)Nc2cccc3cccnc23)c(N2CCOCC2)c1.
What is the InChIKey of methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate?
The InChIKey is YMJRULAGARSQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-28-22(27)16-7-8-17(19(14-16)25-10-12-29-13-11-25)21(26)24-18-6-2-4-15-5-3-9-23-20(15)18/h2-9,14H,10-13H2,1H3,(H,24,26).
What are the key properties of methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate?
methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate has a molecular weight of 391.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-morpholin-4-yl-4-(quinolin-8-ylcarbamoyl)benzoate is sourced from PubChem (CID 134948347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).