(2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

C22H23N3O4 — CID 87051988

IUPAC(2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1C[C@H](c2nc(-c3ccccc3)no2)[C@@H](C)C1
InChIInChI=1S/C22H23N3O4/c1-14-12-25(22(26)19-17(27-2)10-7-11-18(19)28-3)13-16(14)21-23-20(24-29-21)15-8-5-4-6-9-15/h4-11,14,16H,12-13H2,1-3H3/t14-,16-/m0/s1
InChIKeyBVFCBAKSZGNLHY-HOCLYGCPSA-N
MW393.44 g/mol
LogP3.63
Rot. Bonds5

About (2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

(2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 87051988) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID87051988
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1C[C@H](c2nc(-c3ccccc3)no2)[C@@H](C)C1
InChIInChI=1S/C22H23N3O4/c1-14-12-25(22(26)19-17(27-2)10-7-11-18(19)28-3)13-16(14)21-23-20(24-29-21)15-8-5-4-6-9-15/h4-11,14,16H,12-13H2,1-3H3/t14-,16-/m0/s1
InChIKeyBVFCBAKSZGNLHY-HOCLYGCPSA-N
XLogP3.63
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 78149388
(2,4-difluorophenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 87051982
[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 78149390
2-(2-methylphenoxy)-1-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 71686905
1-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71686901
1-[3-methyl-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 156601559
(2,6-dimethoxyphenyl)-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 4318183
[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-phenylphenyl)methanone
CID 121096603
(2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1454269
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42764576
1H-indazol-3-yl-[3-methyl-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 156601911
N-ethyl-4-(2-methoxybenzoyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide
CID 44783721

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 87051988) is (2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is COc1cccc(OC)c1C(=O)N1C[C@H](c2nc(-c3ccccc3)no2)[C@@H](C)C1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is BVFCBAKSZGNLHY-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-12-25(22(26)19-17(27-2)10-7-11-18(19)28-3)13-16(14)21-23-20(24-29-21)15-8-5-4-6-9-15/h4-11,14,16H,12-13H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of (2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
(2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 393.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87051988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).