ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate

C17H23N2O3+ — CID 6930159

IUPACethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2c(C)c(C)ccc2c1NC[C@H](C)O
InChIInChI=1S/C17H22N2O3/c1-5-22-17(21)14-9-19-15-12(4)10(2)6-7-13(15)16(14)18-8-11(3)20/h6-7,9,11,20H,5,8H2,1-4H3,(H,18,19)/p+1/t11-/m0/s1
InChIKeyLMOARFCEOHTCRQ-NSHDSACASA-O
MW303.38 g/mol
LogP2.24
Rot. Bonds5

About ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate

ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate (PubChem CID 6930159) has the molecular formula C17H23N2O3+ and a molecular weight of 303.38 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate
PubChem CID6930159
Molecular FormulaC17H23N2O3+
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Nameethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2c(C)c(C)ccc2c1NC[C@H](C)O
InChIInChI=1S/C17H22N2O3/c1-5-22-17(21)14-9-19-15-12(4)10(2)6-7-13(15)16(14)18-8-11(3)20/h6-7,9,11,20H,5,8H2,1-4H3,(H,18,19)/p+1/t11-/m0/s1
InChIKeyLMOARFCEOHTCRQ-NSHDSACASA-O
XLogP2.24
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate
CID 6973002
ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate
CID 6973001
ethyl 7-chloro-4-(2-hydroxypropylamino)-8-methylquinoline-3-carboxylate
CID 2791596
ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate
CID 6973336
ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride
CID 44656077
ethyl 6-ethoxy-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 705522
ethyl 6-chloro-4-(2-hydroxypropylamino)-8-methylquinoline-3-carboxylate
CID 2791591
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 992369
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600
ethyl 4-[[(2R)-2-hydroxypropyl]amino]-8-methoxyquinoline-3-carboxylate
CID 708704
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate
CID 133394515

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate?
The IUPAC name of ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate (CID 6930159) is ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate is CCOC(=O)c1c[nH+]c2c(C)c(C)ccc2c1NC[C@H](C)O.
What is the InChIKey of ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate?
The InChIKey is LMOARFCEOHTCRQ-NSHDSACASA-O. The full InChI is InChI=1S/C17H22N2O3/c1-5-22-17(21)14-9-19-15-12(4)10(2)6-7-13(15)16(14)18-8-11(3)20/h6-7,9,11,20H,5,8H2,1-4H3,(H,18,19)/p+1/t11-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate?
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate is sourced from PubChem (CID 6930159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).