3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate

C38H49N5O9 — CID 159969175

IUPAC3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate
SMILESCCNC(=O)C(C)(C)COc1cccc2nc(C)c(C(=O)OCC)c(N)c12.CCOC(=O)c1c(C)nc2cccc(OCC(C)(C)C(=O)O)c2c1N
InChIInChI=1S/C20H27N3O4.C18H22N2O5/c1-6-22-19(25)20(4,5)11-27-14-10-8-9-13-16(14)17(21)15(12(3)23-13)18(24)26-7-2;1-5-24-16(21)13-10(2)20-11-7-6-8-12(14(11)15(13)19)25-9-18(3,4)17(22)23/h8-10H,6-7,11H2,1-5H3,(H2,21,23)(H,22,25);6-8H,5,9H2,1-4H3,(H2,19,20)(H,22,23)
InChIKeyOEHYLXREUNMRLE-UHFFFAOYSA-N
MW719.84 g/mol
LogP5.63
Rot. Bonds13

About 3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate

3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate (PubChem CID 159969175) has the molecular formula C38H49N5O9 and a molecular weight of 719.84 g/mol. Its IUPAC name is 3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate
PubChem CID159969175
Molecular FormulaC38H49N5O9
Molecular Weight719.84 g/mol
Exact Mass719.35
IUPAC Name3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate
SMILESCCNC(=O)C(C)(C)COc1cccc2nc(C)c(C(=O)OCC)c(N)c12.CCOC(=O)c1c(C)nc2cccc(OCC(C)(C)C(=O)O)c2c1N
InChIInChI=1S/C20H27N3O4.C18H22N2O5/c1-6-22-19(25)20(4,5)11-27-14-10-8-9-13-16(14)17(21)15(12(3)23-13)18(24)26-7-2;1-5-24-16(21)13-10(2)20-11-7-6-8-12(14(11)15(13)19)25-9-18(3,4)17(22)23/h8-10H,6-7,11H2,1-5H3,(H2,21,23)(H,22,25);6-8H,5,9H2,1-4H3,(H2,19,20)(H,22,23)
InChIKeyOEHYLXREUNMRLE-UHFFFAOYSA-N
XLogP5.63
TPSA215.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.84
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-5-(2,2-dimethylpropoxy)-2-methylquinoline-3-carboxylate
CID 66745763
4-amino-2-ethyl-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]quinoline-3-carboxylic acid
CID 54588414
4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid
CID 147635598
4-amino-5-[3-(cyclopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid
CID 66747375
ethyl 4-amino-2,5-dimethylquinoline-3-carboxylate
CID 66746516
4-amino-2-methyl-5-[2-methyl-2-(pyridine-4-carbonylamino)propoxy]quinoline-3-carboxylic acid
CID 56833144
ethyl 4-amino-5-chloro-2-methylquinoline-3-carboxylate
CID 11780400
4-amino-2-methyl-5-[2-methyl-2-(2-methylpropanoylamino)propoxy]quinoline-3-carboxylic acid
CID 66745721
4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid
CID 54588745
4-amino-5-[2-(cyclopropanecarbonylamino)-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
CID 90070133
ethyl 4-amino-5-[3-[[3-(2-hydroxyethoxy)-2-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylate
CID 175053743
4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
CID 90070163

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate?
The IUPAC name of 3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate (CID 159969175) is 3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate.
What is the SMILES notation for 3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate?
The canonical SMILES for 3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate is CCNC(=O)C(C)(C)COc1cccc2nc(C)c(C(=O)OCC)c(N)c12.CCOC(=O)c1c(C)nc2cccc(OCC(C)(C)C(=O)O)c2c1N.
What is the InChIKey of 3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate?
The InChIKey is OEHYLXREUNMRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.C18H22N2O5/c1-6-22-19(25)20(4,5)11-27-14-10-8-9-13-16(14)17(21)15(12(3)23-13)18(24)26-7-2;1-5-24-16(21)13-10(2)20-11-7-6-8-12(14(11)15(13)19)25-9-18(3,4)17(22)23/h8-10H,6-7,11H2,1-5H3,(H2,21,23)(H,22,25);6-8H,5,9H2,1-4H3,(H2,19,20)(H,22,23).
What are the key properties of 3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate?
3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate has a molecular weight of 719.84 g/mol, XLogP of 5.63, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 159969175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).