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

C22H25N3O5 — CID 172666662

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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