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

C25H27N2O3+ — CID 4652554

IUPACpropan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc[nH+]c2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C25H26N2O3/c1-15(2)30-25(29)22-16(3)27-20-12-19(17-8-5-4-6-9-17)13-21(28)24(20)23(22)18-10-7-11-26-14-18/h4-11,14-15,19,23,27H,12-13H2,1-3H3/p+1
InChIKeyWYOQRQRCJHJLDE-UHFFFAOYSA-O
MW403.50 g/mol
LogP3.81
Rot. Bonds4

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

propan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4652554) has the molecular formula C25H27N2O3+ and a molecular weight of 403.50 g/mol. Its IUPAC name is propan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4652554
Molecular FormulaC25H27N2O3+
Molecular Weight403.50 g/mol
Exact Mass403.20
IUPAC Namepropan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc[nH+]c2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C25H26N2O3/c1-15(2)30-25(29)22-16(3)27-20-12-19(17-8-5-4-6-9-17)13-21(28)24(20)23(22)18-10-7-11-26-14-18/h4-11,14-15,19,23,27H,12-13H2,1-3H3/p+1
InChIKeyWYOQRQRCJHJLDE-UHFFFAOYSA-O
XLogP3.81
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361420
propan-2-yl (4S,7R)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1091155
propan-2-yl (4R,7S)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098883
propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989718
propan-2-yl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117579
ethyl (4S,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28595532
propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2949072
propan-2-yl (4S,7S)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113313
propan-2-yl (4S,7R)-4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037283
propan-2-yl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864787
propan-2-yl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097459
methyl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117605

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4652554) is propan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc[nH+]c2)C2=C(CC(c3ccccc3)CC2=O)N1.
What is the InChIKey of propan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is WYOQRQRCJHJLDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N2O3/c1-15(2)30-25(29)22-16(3)27-20-12-19(17-8-5-4-6-9-17)13-21(28)24(20)23(22)18-10-7-11-26-14-18/h4-11,14-15,19,23,27H,12-13H2,1-3H3/p+1.
What are the key properties of propan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4652554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).