benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate

C26H31N5O5 — CID 153291788

IUPACbenzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate
SMILESCOc1cc(OC)cc(-c2noc(N3CCN(C(=O)OCc4ccccc4)C4(CCNCC4)C3)n2)c1
InChIInChI=1S/C26H31N5O5/c1-33-21-14-20(15-22(16-21)34-2)23-28-24(36-29-23)30-12-13-31(26(18-30)8-10-27-11-9-26)25(32)35-17-19-6-4-3-5-7-19/h3-7,14-16,27H,8-13,17-18H2,1-2H3
InChIKeyCUMZFWRAZBZOGW-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.33
Rot. Bonds6

About benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate

benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate (PubChem CID 153291788) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate
PubChem CID153291788
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Namebenzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate
SMILESCOc1cc(OC)cc(-c2noc(N3CCN(C(=O)OCc4ccccc4)C4(CCNCC4)C3)n2)c1
InChIInChI=1S/C26H31N5O5/c1-33-21-14-20(15-22(16-21)34-2)23-28-24(36-29-23)30-12-13-31(26(18-30)8-10-27-11-9-26)25(32)35-17-19-6-4-3-5-7-19/h3-7,14-16,27H,8-13,17-18H2,1-2H3
InChIKeyCUMZFWRAZBZOGW-UHFFFAOYSA-N
XLogP3.33
TPSA102.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane-1-carboxylate
CID 153291783
cyclopropyl-[4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methanone
CID 154763907
3-(3,5-dimethoxyphenyl)-5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole
CID 137331596
benzyl 4,7-diazaspiro[2.5]octane-4-carboxylate;hydrochloride
CID 78357894
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate
CID 151793262
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
CID 160875015
benzyl 1,9-diazaspiro[3.5]nonane-1-carboxylate
CID 71741476
(3,5-dimethoxyphenyl)methyl piperazine-1-carboxylate
CID 66720576
N-(1-benzylpiperidin-4-yl)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 46358353
benzyl N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110323055

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate?
The IUPAC name of benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate (CID 153291788) is benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate is COc1cc(OC)cc(-c2noc(N3CCN(C(=O)OCc4ccccc4)C4(CCNCC4)C3)n2)c1.
What is the InChIKey of benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate?
The InChIKey is CUMZFWRAZBZOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-33-21-14-20(15-22(16-21)34-2)23-28-24(36-29-23)30-12-13-31(26(18-30)8-10-27-11-9-26)25(32)35-17-19-6-4-3-5-7-19/h3-7,14-16,27H,8-13,17-18H2,1-2H3.
What are the key properties of benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate?
benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate is sourced from PubChem (CID 153291788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).