[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone

C21H21N7O2 — CID 99757664

IUPAC[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
SMILESCC(C)c1noc(-c2cn([C@H]3CCN(C(=O)c4ccc5ccccc5n4)C3)nn2)n1
InChIInChI=1S/C21H21N7O2/c1-13(2)19-23-20(30-25-19)18-12-28(26-24-18)15-9-10-27(11-15)21(29)17-8-7-14-5-3-4-6-16(14)22-17/h3-8,12-13,15H,9-11H2,1-2H3/t15-/m0/s1
InChIKeyXGFNRRKBCZELHB-HNNXBMFYSA-N
MW403.45 g/mol
LogP3.09
Rot. Bonds4

About [(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone

[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone (PubChem CID 99757664) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is [(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
PubChem CID99757664
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
SMILESCC(C)c1noc(-c2cn([C@H]3CCN(C(=O)c4ccc5ccccc5n4)C3)nn2)n1
InChIInChI=1S/C21H21N7O2/c1-13(2)19-23-20(30-25-19)18-12-28(26-24-18)15-9-10-27(11-15)21(29)17-8-7-14-5-3-4-6-16(14)22-17/h3-8,12-13,15H,9-11H2,1-2H3/t15-/m0/s1
InChIKeyXGFNRRKBCZELHB-HNNXBMFYSA-N
XLogP3.09
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

isoquinolin-1-yl-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757665
1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757684
(4-methoxyphenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757698
(3-chlorophenyl)-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757687
(2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one
CID 99739863
3-phenyl-1-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]propan-1-one
CID 91892268
furan-3-yl-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891862
(4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757372
2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride
CID 146064542
(5-chlorothiophen-2-yl)-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908599
1H-indol-4-yl-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908598
(2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891865

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone (CID 99757664) is [(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone is CC(C)c1noc(-c2cn([C@H]3CCN(C(=O)c4ccc5ccccc5n4)C3)nn2)n1.
What is the InChIKey of [(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
The InChIKey is XGFNRRKBCZELHB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-13(2)19-23-20(30-25-19)18-12-28(26-24-18)15-9-10-27(11-15)21(29)17-8-7-14-5-3-4-6-16(14)22-17/h3-8,12-13,15H,9-11H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone has a molecular weight of 403.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 99757664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).