(2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione

C28H31N3O5 — CID 148630812

IUPAC(2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)[C@H](CC(=O)c4ccccc4)C4CC4)CC3)n2)cc1OC
InChIInChI=1S/C28H31N3O5/c1-34-24-11-10-21(16-25(24)35-2)26-29-27(36-30-26)20-12-14-31(15-13-20)28(33)22(18-8-9-18)17-23(32)19-6-4-3-5-7-19/h3-7,10-11,16,18,20,22H,8-9,12-15,17H2,1-2H3/t22-/m1/s1
InChIKeyNICKFEAXBCTLSW-JOCHJYFZSA-N
MW489.57 g/mol
LogP4.76
Rot. Bonds9

About (2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione

(2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 148630812) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is (2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name(2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID148630812
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name(2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)[C@H](CC(=O)c4ccccc4)C4CC4)CC3)n2)cc1OC
InChIInChI=1S/C28H31N3O5/c1-34-24-11-10-21(16-25(24)35-2)26-29-27(36-30-26)20-12-14-31(15-13-20)28(33)22(18-8-9-18)17-23(32)19-6-4-3-5-7-19/h3-7,10-11,16,18,20,22H,8-9,12-15,17H2,1-2H3/t22-/m1/s1
InChIKeyNICKFEAXBCTLSW-JOCHJYFZSA-N
XLogP4.76
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione with MolForge

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Related Compounds

1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 146948181
N-[1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 134477579
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036
2-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 140885832
2-benzamidopropanoic acid;N-[1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide;3-(3,4-dimethoxyphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 162141329
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
1-[(3R)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-ethylbutan-1-one
CID 1456447
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone
CID 42760384
[4-[4-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]phenyl]phenyl]-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 59651080
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 1456549
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 42760385
5-cyclohexyl-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 957265

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of (2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione (CID 148630812) is (2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for (2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for (2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione is COc1ccc(-c2noc(C3CCN(C(=O)[C@H](CC(=O)c4ccccc4)C4CC4)CC3)n2)cc1OC.
What is the InChIKey of (2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is NICKFEAXBCTLSW-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-34-24-11-10-21(16-25(24)35-2)26-29-27(36-30-26)20-12-14-31(15-13-20)28(33)22(18-8-9-18)17-23(32)19-6-4-3-5-7-19/h3-7,10-11,16,18,20,22H,8-9,12-15,17H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
(2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 489.57 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 148630812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).