methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate

C22H25N3O5 — CID 172666662

IUPACmethyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate
SMILESCOC(=O)C1CNC(=O)CN1C(=O)c1c(C)ccn(-c2cccc(C(C)C)c2)c1=O
InChIInChI=1S/C22H25N3O5/c1-13(2)15-6-5-7-16(10-15)24-9-8-14(3)19(20(24)27)21(28)25-12-18(26)23-11-17(25)22(29)30-4/h5-10,13,17H,11-12H2,1-4H3,(H,23,26)
InChIKeyDGTKUVFBFVWGNM-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.38
Rot. Bonds4

About methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate

methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate (PubChem CID 172666662) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate
PubChem CID172666662
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namemethyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate
SMILESCOC(=O)C1CNC(=O)CN1C(=O)c1c(C)ccn(-c2cccc(C(C)C)c2)c1=O
InChIInChI=1S/C22H25N3O5/c1-13(2)15-6-5-7-16(10-15)24-9-8-14(3)19(20(24)27)21(28)25-12-18(26)23-11-17(25)22(29)30-4/h5-10,13,17H,11-12H2,1-4H3,(H,23,26)
InChIKeyDGTKUVFBFVWGNM-UHFFFAOYSA-N
XLogP1.38
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate with MolForge

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Related Compounds

4-methyl-3-(2-propan-2-yl-2,5-dihydropyrrole-1-carbonyl)-1-(3-propan-2-ylphenyl)pyridin-2-one
CID 172659668
3-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one
CID 172662628
methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate
CID 170510078
4-methyl-1-(3-propan-2-ylphenyl)-3-(2-pyridin-3-ylmorpholine-4-carbonyl)pyridin-2-one
CID 172665946
4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one
CID 172668809
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide
CID 172662377
4-methyl-1-(3-propan-2-ylphenyl)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyridin-2-one
CID 172655760
3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride
CID 172912565
N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide
CID 172666690
4-[4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonyl]piperazin-2-one
CID 172662740
4-methyl-2-oxo-1-phenylpyridine-3-carboxamide
CID 175789879
methyl 4-[1-(4-fluorophenyl)-4-methyl-2-oxopyridine-3-carbonyl]piperazine-2-carboxylate;hydrochloride
CID 172912085

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate?
The IUPAC name of methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate (CID 172666662) is methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate?
The canonical SMILES for methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate is COC(=O)C1CNC(=O)CN1C(=O)c1c(C)ccn(-c2cccc(C(C)C)c2)c1=O.
What is the InChIKey of methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate?
The InChIKey is DGTKUVFBFVWGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-13(2)15-6-5-7-16(10-15)24-9-8-14(3)19(20(24)27)21(28)25-12-18(26)23-11-17(25)22(29)30-4/h5-10,13,17H,11-12H2,1-4H3,(H,23,26).
What are the key properties of methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate?
methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate is sourced from PubChem (CID 172666662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).