[1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

C27H32N4O3 — CID 155066576

IUPAC[1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCc1cccc(-c2noc(C3CCN(C(=O)C4CC(O)N(c5ccc(C)c(C)c5)C4)CC3)n2)c1
InChIInChI=1S/C27H32N4O3/c1-17-5-4-6-21(13-17)25-28-26(34-29-25)20-9-11-30(12-10-20)27(33)22-15-24(32)31(16-22)23-8-7-18(2)19(3)14-23/h4-8,13-14,20,22,24,32H,9-12,15-16H2,1-3H3
InChIKeyPXFMTTXXZXMLES-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.21
Rot. Bonds4

About [1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

[1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 155066576) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID155066576
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name[1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCc1cccc(-c2noc(C3CCN(C(=O)C4CC(O)N(c5ccc(C)c(C)c5)C4)CC3)n2)c1
InChIInChI=1S/C27H32N4O3/c1-17-5-4-6-21(13-17)25-28-26(34-29-25)20-9-11-30(12-10-20)27(33)22-15-24(32)31(16-22)23-8-7-18(2)19(3)14-23/h4-8,13-14,20,22,24,32H,9-12,15-16H2,1-3H3
InChIKeyPXFMTTXXZXMLES-UHFFFAOYSA-N
XLogP4.21
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 134477632
cyclopropyl-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 812728
(4R)-1-(3,4-dimethylphenyl)-4-[(2R)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95116486
ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate
CID 42760340
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopentylmethanone
CID 4538482
1-cyclopentyl-4-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 53003958
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 42760505
(4R)-1-(3-chloro-4-methylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015145
cyclopentyl-[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 812405
2-methoxy-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 3879155
N-(2,4-dimethylphenyl)-2-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]acetamide
CID 53152305
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 155066576) is [1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is Cc1cccc(-c2noc(C3CCN(C(=O)C4CC(O)N(c5ccc(C)c(C)c5)C4)CC3)n2)c1.
What is the InChIKey of [1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is PXFMTTXXZXMLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-17-5-4-6-21(13-17)25-28-26(34-29-25)20-9-11-30(12-10-20)27(33)22-15-24(32)31(16-22)23-8-7-18(2)19(3)14-23/h4-8,13-14,20,22,24,32H,9-12,15-16H2,1-3H3.
What are the key properties of [1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
[1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 460.58 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-5-hydroxypyrrolidin-3-yl]-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 155066576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).