ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate

C18H22N2O4 — CID 133399113

IUPACethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1NCC1(CO)COC1
InChIInChI=1S/C18H22N2O4/c1-3-24-17(22)14-7-19-15-5-4-12(2)6-13(15)16(14)20-8-18(9-21)10-23-11-18/h4-7,21H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyNTKMOOVBZLVJRC-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.14
Rot. Bonds6

About ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate

ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate (PubChem CID 133399113) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate
PubChem CID133399113
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1NCC1(CO)COC1
InChIInChI=1S/C18H22N2O4/c1-3-24-17(22)14-7-19-15-5-4-12(2)6-13(15)16(14)20-8-18(9-21)10-23-11-18/h4-7,21H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyNTKMOOVBZLVJRC-UHFFFAOYSA-N
XLogP2.14
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(4-methoxyoxan-4-yl)methylamino]-6-methylquinoline-3-carboxylate
CID 133400044
ethyl 4-(4-methoxycarbonylanilino)-6-methylquinoline-3-carboxylate
CID 1180834
diethyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 1078338
3-O-ethyl 6-O-methyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 725474
ethyl 6-ethoxy-4-(2-methoxy-5-methylanilino)quinoline-3-carboxylate
CID 22333887
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600
ethyl 6-ethyl-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate
CID 1188194
ethyl 6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 46397911
ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate
CID 133368454
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
ethyl 6-ethoxy-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 705522
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 992369

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate (CID 133399113) is ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C)cc2c1NCC1(CO)COC1.
What is the InChIKey of ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate?
The InChIKey is NTKMOOVBZLVJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-24-17(22)14-7-19-15-5-4-12(2)6-13(15)16(14)20-8-18(9-21)10-23-11-18/h4-7,21H,3,8-11H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate?
ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 133399113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).