ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate

C21H31N5O4 — CID 30890839

IUPACethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3nc(C(C)C)no3)CC2)c1C
InChIInChI=1S/C21H31N5O4/c1-6-29-21(28)18-14(4)19(22-15(18)5)16(27)11-25-7-9-26(10-8-25)12-17-23-20(13(2)3)24-30-17/h13,22H,6-12H2,1-5H3
InChIKeyOOPNOILGDIZJIY-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.32
Rot. Bonds8

About ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 30890839) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID30890839
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Nameethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3nc(C(C)C)no3)CC2)c1C
InChIInChI=1S/C21H31N5O4/c1-6-29-21(28)18-14(4)19(22-15(18)5)16(27)11-25-7-9-26(10-8-25)12-17-23-20(13(2)3)24-30-17/h13,22H,6-12H2,1-5H3
InChIKeyOOPNOILGDIZJIY-UHFFFAOYSA-N
XLogP2.32
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (CID 30890839) is ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3nc(C(C)C)no3)CC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is OOPNOILGDIZJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-6-29-21(28)18-14(4)19(22-15(18)5)16(27)11-25-7-9-26(10-8-25)12-17-23-20(13(2)3)24-30-17/h13,22H,6-12H2,1-5H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 30890839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).