methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate

C23H21N3O3 — CID 171492195

IUPACmethyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(CN3CCOCC3)c3ccc(C#N)cc3n2)cc1
InChIInChI=1S/C23H21N3O3/c1-28-23(27)18-5-3-17(4-6-18)21-13-19(15-26-8-10-29-11-9-26)20-7-2-16(14-24)12-22(20)25-21/h2-7,12-13H,8-11,15H2,1H3
InChIKeyXGEQEBGNSHREIZ-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.39
Rot. Bonds4

About methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate

methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate (PubChem CID 171492195) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate
PubChem CID171492195
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Namemethyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(CN3CCOCC3)c3ccc(C#N)cc3n2)cc1
InChIInChI=1S/C23H21N3O3/c1-28-23(27)18-5-3-17(4-6-18)21-13-19(15-26-8-10-29-11-9-26)20-7-2-16(14-24)12-22(20)25-21/h2-7,12-13H,8-11,15H2,1H3
InChIKeyXGEQEBGNSHREIZ-UHFFFAOYSA-N
XLogP3.39
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate?
The IUPAC name of methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate (CID 171492195) is methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate?
The canonical SMILES for methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate is COC(=O)c1ccc(-c2cc(CN3CCOCC3)c3ccc(C#N)cc3n2)cc1.
What is the InChIKey of methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate?
The InChIKey is XGEQEBGNSHREIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-28-23(27)18-5-3-17(4-6-18)21-13-19(15-26-8-10-29-11-9-26)20-7-2-16(14-24)12-22(20)25-21/h2-7,12-13H,8-11,15H2,1H3.
What are the key properties of methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate?
methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate has a molecular weight of 387.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate is sourced from PubChem (CID 171492195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).