methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate

C25H31N5O4 — CID 55832095

IUPACmethyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C25H31N5O4/c1-5-6-19-21(25(32)33-4)17(3)26-22(19)24(31)30-13-11-29(12-14-30)15-20-27-23(28-34-20)18-9-7-16(2)8-10-18/h7-10,26H,5-6,11-15H2,1-4H3
InChIKeyNYQSBXTUEYMIEK-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.38
Rot. Bonds7

About methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate

methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 55832095) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate
PubChem CID55832095
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Namemethyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C25H31N5O4/c1-5-6-19-21(25(32)33-4)17(3)26-22(19)24(31)30-13-11-29(12-14-30)15-20-27-23(28-34-20)18-9-7-16(2)8-10-18/h7-10,26H,5-6,11-15H2,1-4H3
InChIKeyNYQSBXTUEYMIEK-UHFFFAOYSA-N
XLogP3.38
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 16606413
2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46471806
methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 39586161
3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 112831993
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 24611521
methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate
CID 55822442
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 134042190
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 24611509
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976
3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
CID 24611531

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate (CID 55832095) is methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate?
The InChIKey is NYQSBXTUEYMIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-5-6-19-21(25(32)33-4)17(3)26-22(19)24(31)30-13-11-29(12-14-30)15-20-27-23(28-34-20)18-9-7-16(2)8-10-18/h7-10,26H,5-6,11-15H2,1-4H3.
What are the key properties of methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55832095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).