methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

C19H23N2O3+ — CID 3583264

IUPACmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc[nH+]c1
InChIInChI=1S/C19H22N2O3/c1-11-15(18(23)24-4)16(12-6-5-7-20-10-12)17-13(21-11)8-19(2,3)9-14(17)22/h5-7,10,16,21H,8-9H2,1-4H3/p+1
InChIKeyXIJNKSNOHTVHTR-UHFFFAOYSA-O
MW327.40 g/mol
LogP2.28
Rot. Bonds2

About methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3583264) has the molecular formula C19H23N2O3+ and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3583264
Molecular FormulaC19H23N2O3+
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Namemethyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc[nH+]c1
InChIInChI=1S/C19H22N2O3/c1-11-15(18(23)24-4)16(12-6-5-7-20-10-12)17-13(21-11)8-19(2,3)9-14(17)22/h5-7,10,16,21H,8-9H2,1-4H3/p+1
InChIKeyXIJNKSNOHTVHTR-UHFFFAOYSA-O
XLogP2.28
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 4607049
methyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829290
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829357
methyl 4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848000
methyl (4R)-4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101417
methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103347
methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469
methyl (4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982674
methyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1091167
methyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2873238
methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 71462736
methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 166034049

Frequently Asked Questions

What is the IUPAC name of methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3583264) is methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc[nH+]c1.
What is the InChIKey of methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is XIJNKSNOHTVHTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O3/c1-11-15(18(23)24-4)16(12-6-5-7-20-10-12)17-13(21-11)8-19(2,3)9-14(17)22/h5-7,10,16,21H,8-9H2,1-4H3/p+1.
What are the key properties of methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3583264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).