methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C16H17ClN2O4 — CID 41090528

IUPACmethyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C[C@@H]1C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C16H17ClN2O4/c1-8-4-5-10(17)6-12(8)19-15(21)11-7-13(20)18-9(2)14(11)16(22)23-3/h4-6,11H,7H2,1-3H3,(H,18,20)(H,19,21)/t11-/m0/s1
InChIKeyXNGGJHIINWHNFQ-NSHDSACASA-N
MW336.78 g/mol
LogP2.17
Rot. Bonds3

About methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 41090528) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID41090528
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Namemethyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C[C@@H]1C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C16H17ClN2O4/c1-8-4-5-10(17)6-12(8)19-15(21)11-7-13(20)18-9(2)14(11)16(22)23-3/h4-6,11H,7H2,1-3H3,(H,18,20)(H,19,21)/t11-/m0/s1
InChIKeyXNGGJHIINWHNFQ-NSHDSACASA-N
XLogP2.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7447038
methyl 6-methyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17354869
methyl (4S)-4-[(3,5-dichlorophenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7357293
methyl 6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17067536
methyl (4R)-4-[(2-ethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40771859
methyl (4S)-6-methyl-2-oxo-4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7263389
N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994786
(5R)-2-anilino-N-(5-chloro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875950
(5R)-2-(4-carbamoylpiperidin-1-yl)-N-(5-chloro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135960340
(5S)-4-amino-N-(5-chloro-2-methylphenyl)-7-oxo-2-piperidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 29158757
(5R)-2-butylsulfanyl-N-(5-chloro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885038
4-amino-N-(5-chloro-2-methylphenyl)-2-morpholin-4-yl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 17228965

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 41090528) is methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is COC(=O)C1=C(C)NC(=O)C[C@@H]1C(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is XNGGJHIINWHNFQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-8-4-5-10(17)6-12(8)19-15(21)11-7-13(20)18-9(2)14(11)16(22)23-3/h4-6,11H,7H2,1-3H3,(H,18,20)(H,19,21)/t11-/m0/s1.
What are the key properties of methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 41090528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).