pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

C24H25ClN2O4 — CID 118700232

IUPACpyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccn2)[C@@H](c2ccc(Cl)cc2)CC(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C24H25ClN2O4/c1-16-23(24(29)31-15-19-5-2-3-11-26-19)21(17-7-9-18(25)10-8-17)13-22(28)27(16)14-20-6-4-12-30-20/h2-3,5,7-11,20-21H,4,6,12-15H2,1H3/t20-,21+/m0/s1
InChIKeyMXNKPOIPZSMCSP-LEWJYISDSA-N
MW440.93 g/mol
LogP4.25
Rot. Bonds6

About pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 118700232) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID118700232
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Namepyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccn2)[C@@H](c2ccc(Cl)cc2)CC(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C24H25ClN2O4/c1-16-23(24(29)31-15-19-5-2-3-11-26-19)21(17-7-9-18(25)10-8-17)13-22(28)27(16)14-20-6-4-12-30-20/h2-3,5,7-11,20-21H,4,6,12-15H2,1H3/t20-,21+/m0/s1
InChIKeyMXNKPOIPZSMCSP-LEWJYISDSA-N
XLogP4.25
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (CID 118700232) is pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCc2ccccn2)[C@@H](c2ccc(Cl)cc2)CC(=O)N1C[C@@H]1CCCO1.
What is the InChIKey of pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is MXNKPOIPZSMCSP-LEWJYISDSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-16-23(24(29)31-15-19-5-2-3-11-26-19)21(17-7-9-18(25)10-8-17)13-22(28)27(16)14-20-6-4-12-30-20/h2-3,5,7-11,20-21H,4,6,12-15H2,1H3/t20-,21+/m0/s1.
What are the key properties of pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 440.93 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 118700232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).