1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate

C24H29NO5 — CID 56841429

IUPAC1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate
SMILESCOc1ccc(CC2C(C)=C(C)CC[NH+]2Cc2ccccc2)cc1.O=C([O-])C(=O)O
InChIInChI=1S/C22H27NO.C2H2O4/c1-17-13-14-23(16-20-7-5-4-6-8-20)22(18(17)2)15-19-9-11-21(24-3)12-10-19;3-1(4)2(5)6/h4-12,22H,13-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVCMIRIQOAQFPDB-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.25
Rot. Bonds5

About 1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate

1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate (PubChem CID 56841429) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate
PubChem CID56841429
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate
SMILESCOc1ccc(CC2C(C)=C(C)CC[NH+]2Cc2ccccc2)cc1.O=C([O-])C(=O)O
InChIInChI=1S/C22H27NO.C2H2O4/c1-17-13-14-23(16-20-7-5-4-6-8-20)22(18(17)2)15-19-9-11-21(24-3)12-10-19;3-1(4)2(5)6/h4-12,22H,13-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVCMIRIQOAQFPDB-UHFFFAOYSA-N
XLogP1.25
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate?
The IUPAC name of 1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate (CID 56841429) is 1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate is COc1ccc(CC2C(C)=C(C)CC[NH+]2Cc2ccccc2)cc1.O=C([O-])C(=O)O.
What is the InChIKey of 1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate?
The InChIKey is VCMIRIQOAQFPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO.C2H2O4/c1-17-13-14-23(16-20-7-5-4-6-8-20)22(18(17)2)15-19-9-11-21(24-3)12-10-19;3-1(4)2(5)6/h4-12,22H,13-16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate?
1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate has a molecular weight of 411.50 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 56841429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).