2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C24H25N2O3+ — CID 4279161

About 2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4279161) has the molecular formula C24H25N2O3+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 4279161
• Molecular Formula: C24H25N2O3+
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.19
• IUPAC Name: 2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCCc2ccccc2)C(c2cccc[nH+]2)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C24H24N2O3/c1-16-21(24(28)29-15-13-17-8-3-2-4-9-17)23(18-10-5-6-14-25-18)22-19(26-16)11-7-12-20(22)27/h2-6,8-10,14,23,26H,7,11-13,15H2,1H3/p+1
• InChIKey: PCTMJCWBIMNOGY-UHFFFAOYSA-O
• XLogP: 3.25
• TPSA: 69.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4279161) is 2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2cccc[nH+]2)C2=C(CCCC2=O)N1.

What is the InChIKey of 2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is PCTMJCWBIMNOGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N2O3/c1-16-21(24(28)29-15-13-17-8-3-2-4-9-17)23(18-10-5-6-14-25-18)22-19(26-16)11-7-12-20(22)27/h2-6,8-10,14,23,26H,7,11-13,15H2,1H3/p+1.

What are the key properties of 2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4279161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).