1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C27H34N4O5 — CID 70899982

IUPAC1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCOc1ccc(-c2nc(-c3ccc(CN4CC(O)CC4C(=O)N(C)C)cc3C)no2)cc1OCC
InChIInChI=1S/C27H34N4O5/c1-6-34-23-11-9-19(13-24(23)35-7-2)26-28-25(29-36-26)21-10-8-18(12-17(21)3)15-31-16-20(32)14-22(31)27(33)30(4)5/h8-13,20,22,32H,6-7,14-16H2,1-5H3
InChIKeyXITATEMGYNDSSW-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.53
Rot. Bonds9

About 1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 70899982) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID70899982
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCOc1ccc(-c2nc(-c3ccc(CN4CC(O)CC4C(=O)N(C)C)cc3C)no2)cc1OCC
InChIInChI=1S/C27H34N4O5/c1-6-34-23-11-9-19(13-24(23)35-7-2)26-28-25(29-36-26)21-10-8-18(12-17(21)3)15-31-16-20(32)14-22(31)27(33)30(4)5/h8-13,20,22,32H,6-7,14-16H2,1-5H3
InChIKeyXITATEMGYNDSSW-UHFFFAOYSA-N
XLogP3.53
TPSA101.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 70899982) is 1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is CCOc1ccc(-c2nc(-c3ccc(CN4CC(O)CC4C(=O)N(C)C)cc3C)no2)cc1OCC.
What is the InChIKey of 1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is XITATEMGYNDSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-6-34-23-11-9-19(13-24(23)35-7-2)26-28-25(29-36-26)21-10-8-18(12-17(21)3)15-31-16-20(32)14-22(31)27(33)30(4)5/h8-13,20,22,32H,6-7,14-16H2,1-5H3.
What are the key properties of 1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70899982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).