[3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

C23H23N7O2 — CID 99757592

IUPAC[3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCN(C)c1cccc(C(=O)N2CC[C@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)c1
InChIInChI=1S/C23H23N7O2/c1-28(2)18-10-6-9-17(13-18)23(31)29-12-11-19(14-29)30-15-20(25-27-30)22-24-21(26-32-22)16-7-4-3-5-8-16/h3-10,13,15,19H,11-12,14H2,1-2H3/t19-/m0/s1
InChIKeyGBVWLWQUYCRWKB-IBGZPJMESA-N
MW429.48 g/mol
LogP3.15
Rot. Bonds5

About [3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

[3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 99757592) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
PubChem CID99757592
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name[3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCN(C)c1cccc(C(=O)N2CC[C@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)c1
InChIInChI=1S/C23H23N7O2/c1-28(2)18-10-6-9-17(13-18)23(31)29-12-11-19(14-29)30-15-20(25-27-30)22-24-21(26-32-22)16-7-4-3-5-8-16/h3-10,13,15,19H,11-12,14H2,1-2H3/t19-/m0/s1
InChIKeyGBVWLWQUYCRWKB-IBGZPJMESA-N
XLogP3.15
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 99757762
[3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 91892320
(3-chlorophenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757574
(3-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892206
(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757602
3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 99757556
[3-(dimethylamino)phenyl]-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757411
furan-3-yl-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757540
(3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757537
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-phenylmethanone
CID 99757505
(4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908548

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (CID 99757592) is [3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is CN(C)c1cccc(C(=O)N2CC[C@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)c1.
What is the InChIKey of [3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is GBVWLWQUYCRWKB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N7O2/c1-28(2)18-10-6-9-17(13-18)23(31)29-12-11-19(14-29)30-15-20(25-27-30)22-24-21(26-32-22)16-7-4-3-5-8-16/h3-10,13,15,19H,11-12,14H2,1-2H3/t19-/m0/s1.
What are the key properties of [3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
[3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 429.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99757592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).