5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole

C25H30N4O — CID 56715166

IUPAC5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1cccc(CN2CCCC3(CCN(Cc4nc(-c5ccccc5)no4)C3)C2)c1
InChIInChI=1S/C25H30N4O/c1-20-7-5-8-21(15-20)16-28-13-6-11-25(18-28)12-14-29(19-25)17-23-26-24(27-30-23)22-9-3-2-4-10-22/h2-5,7-10,15H,6,11-14,16-19H2,1H3
InChIKeyDDFMECPXAFKMHY-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.53
Rot. Bonds5

About 5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole

5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 56715166) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID56715166
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1cccc(CN2CCCC3(CCN(Cc4nc(-c5ccccc5)no4)C3)C2)c1
InChIInChI=1S/C25H30N4O/c1-20-7-5-8-21(15-20)16-28-13-6-11-25(18-28)12-14-29(19-25)17-23-26-24(27-30-23)22-9-3-2-4-10-22/h2-5,7-10,15H,6,11-14,16-19H2,1H3
InChIKeyDDFMECPXAFKMHY-UHFFFAOYSA-N
XLogP4.53
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-5-[[(5R)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]-1,2,4-oxadiazole
CID 28739652
ethyl (5R)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 95220978
7-[(3-methylphenyl)methyl]-2-propyl-2,7-diazaspiro[4.5]decane
CID 45236934
3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728444
1-[3-[[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenyl]ethanone
CID 42594463
2-(1,3-benzodioxol-4-ylmethyl)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decane
CID 45247545
4-[[(5R)-2-benzyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97483058
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 25365402
N,N-dimethyl-5-[[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazol-2-amine
CID 28980054
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 80702356
[3-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120771610
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 47028787

Frequently Asked Questions

What is the IUPAC name of 5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole (CID 56715166) is 5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole is Cc1cccc(CN2CCCC3(CCN(Cc4nc(-c5ccccc5)no4)C3)C2)c1.
What is the InChIKey of 5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is DDFMECPXAFKMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-20-7-5-8-21(15-20)16-28-13-6-11-25(18-28)12-14-29(19-25)17-23-26-24(27-30-23)22-9-3-2-4-10-22/h2-5,7-10,15H,6,11-14,16-19H2,1H3.
What are the key properties of 5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 402.54 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 56715166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).