methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate

C20H23N3O3 — CID 70747461

IUPACmethyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN(Cc2cc(C)cc(C)c2)C(=O)C1
InChIInChI=1S/C20H23N3O3/c1-14-9-15(2)11-16(10-14)12-22-7-8-23(13-18(22)24)19-17(20(25)26-3)5-4-6-21-19/h4-6,9-11H,7-8,12-13H2,1-3H3
InChIKeyATRAZXSXTRZSEF-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.33
Rot. Bonds4

About methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate

methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 70747461) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate
PubChem CID70747461
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN(Cc2cc(C)cc(C)c2)C(=O)C1
InChIInChI=1S/C20H23N3O3/c1-14-9-15(2)11-16(10-14)12-22-7-8-23(13-18(22)24)19-17(20(25)26-3)5-4-6-21-19/h4-6,9-11H,7-8,12-13H2,1-3H3
InChIKeyATRAZXSXTRZSEF-UHFFFAOYSA-N
XLogP2.33
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
CID 18536303
(3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55381207
1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 70713240
2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
CID 171335654
1-(3-methoxycarbonyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690786
methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 97307047
methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 63344085
methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate
CID 63340452
4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 171324156
methyl 2-[4-(cycloheptylmethyl)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 134413006
1-(3-methoxycarbonyl-2-pyridinyl)-3-methylpiperidine-3-carboxylic acid
CID 63135852
methyl 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxylate
CID 124672500

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate (CID 70747461) is methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCN(Cc2cc(C)cc(C)c2)C(=O)C1.
What is the InChIKey of methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is ATRAZXSXTRZSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-9-15(2)11-16(10-14)12-22-7-8-23(13-18(22)24)19-17(20(25)26-3)5-4-6-21-19/h4-6,9-11H,7-8,12-13H2,1-3H3.
What are the key properties of methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate?
methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 70747461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).