ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate

C22H22N2O2 — CID 164533160

IUPACethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate
SMILESCCOC(=O)c1ccnc2ccc(N3CC(c4ccc(C)cc4)C3)cc12
InChIInChI=1S/C22H22N2O2/c1-3-26-22(25)19-10-11-23-21-9-8-18(12-20(19)21)24-13-17(14-24)16-6-4-15(2)5-7-16/h4-12,17H,3,13-14H2,1-2H3
InChIKeyPYZVAKVJMZMHNV-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.32
Rot. Bonds4

About ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate

ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate (PubChem CID 164533160) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate
PubChem CID164533160
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Nameethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate
SMILESCCOC(=O)c1ccnc2ccc(N3CC(c4ccc(C)cc4)C3)cc12
InChIInChI=1S/C22H22N2O2/c1-3-26-22(25)19-10-11-23-21-9-8-18(12-20(19)21)24-13-17(14-24)16-6-4-15(2)5-7-16/h4-12,17H,3,13-14H2,1-2H3
InChIKeyPYZVAKVJMZMHNV-UHFFFAOYSA-N
XLogP4.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate?
The IUPAC name of ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate (CID 164533160) is ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate.
What is the SMILES notation for ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate?
The canonical SMILES for ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate is CCOC(=O)c1ccnc2ccc(N3CC(c4ccc(C)cc4)C3)cc12.
What is the InChIKey of ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate?
The InChIKey is PYZVAKVJMZMHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-3-26-22(25)19-10-11-23-21-9-8-18(12-20(19)21)24-13-17(14-24)16-6-4-15(2)5-7-16/h4-12,17H,3,13-14H2,1-2H3.
What are the key properties of ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate?
ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate is sourced from PubChem (CID 164533160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).