ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid

C23H33N3O7S — CID 143018515

IUPACethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid
SMILESCCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1.CS(=O)(=O)O
InChIInChI=1S/C22H29N3O4.CH4O3S/c1-4-29-21(27)20-16(13-28-9-7-23)25-15-10-22(2,3)11-17(26)19(15)18(20)14-6-5-8-24-12-14;1-5(2,3)4/h5-6,8,12,18,25H,4,7,9-11,13,23H2,1-3H3;1H3,(H,2,3,4)
InChIKeyYPLSMMIAHNBSCW-UHFFFAOYSA-N
MW495.60 g/mol
LogP1.71
Rot. Bonds7

About ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid

ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid (PubChem CID 143018515) has the molecular formula C23H33N3O7S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid.

Molecular Properties

Compound Nameethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid
PubChem CID143018515
Molecular FormulaC23H33N3O7S
Molecular Weight495.60 g/mol
Exact Mass495.20
IUPAC Nameethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid
SMILESCCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1.CS(=O)(=O)O
InChIInChI=1S/C22H29N3O4.CH4O3S/c1-4-29-21(27)20-16(13-28-9-7-23)25-15-10-22(2,3)11-17(26)19(15)18(20)14-6-5-8-24-12-14;1-5(2,3)4/h5-6,8,12,18,25H,4,7,9-11,13,23H2,1-3H3;1H3,(H,2,3,4)
InChIKeyYPLSMMIAHNBSCW-UHFFFAOYSA-N
XLogP1.71
TPSA157.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018517
ethane;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018509
ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018491
ethyl 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11539200
ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018498
ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018513
2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one
CID 143246662
ethyl 2-ethyl-4-(3-iodophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2857461
ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11612291
ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 118731780
cyclohexyl (4R)-2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1113452
ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 58512904

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid?
The IUPAC name of ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid (CID 143018515) is ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid.
What is the SMILES notation for ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid?
The canonical SMILES for ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid is CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1.CS(=O)(=O)O.
What is the InChIKey of ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid?
The InChIKey is YPLSMMIAHNBSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4.CH4O3S/c1-4-29-21(27)20-16(13-28-9-7-23)25-15-10-22(2,3)11-17(26)19(15)18(20)14-6-5-8-24-12-14;1-5(2,3)4/h5-6,8,12,18,25H,4,7,9-11,13,23H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid?
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid has a molecular weight of 495.60 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid is sourced from PubChem (CID 143018515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).