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

C32H36N6O5 — CID 153291783

IUPACbenzyl 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
SMILESCOc1cc(OC)cc(-c2noc(N3CCN(C(=O)OCc4ccccc4)C4(CCN(c5ccnc(C)c5)CC4)C3)n2)c1
InChIInChI=1S/C32H36N6O5/c1-23-17-26(9-12-33-23)36-13-10-32(11-14-36)22-37(15-16-38(32)31(39)42-21-24-7-5-4-6-8-24)30-34-29(35-43-30)25-18-27(40-2)20-28(19-25)41-3/h4-9,12,17-20H,10-11,13-16,21-22H2,1-3H3
InChIKeyGQBZWRMEYWETMX-UHFFFAOYSA-N
MW584.68 g/mol
LogP4.96
Rot. Bonds7

About 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

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 (PubChem CID 153291783) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID153291783
Molecular FormulaC32H36N6O5
Molecular Weight584.68 g/mol
Exact Mass584.27
IUPAC Namebenzyl 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
SMILESCOc1cc(OC)cc(-c2noc(N3CCN(C(=O)OCc4ccccc4)C4(CCN(c5ccnc(C)c5)CC4)C3)n2)c1
InChIInChI=1S/C32H36N6O5/c1-23-17-26(9-12-33-23)36-13-10-32(11-14-36)22-37(15-16-38(32)31(39)42-21-24-7-5-4-6-8-24)30-34-29(35-43-30)25-18-27(40-2)20-28(19-25)41-3/h4-9,12,17-20H,10-11,13-16,21-22H2,1-3H3
InChIKeyGQBZWRMEYWETMX-UHFFFAOYSA-N
XLogP4.96
TPSA106.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

benzyl 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4,9-triazaspiro[5.5]undecane-1-carboxylate
CID 153291788
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
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
5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,3-diol
CID 151967255
cyclopropyl-[4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methanone
CID 154763907
3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole
CID 146853047
benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961217
3-amino-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325393
benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971284
benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate
CID 134807667
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)cc(-c2noc(N3CCN(C(=O)OCc4ccccc4)C4(CCN(c5ccnc(C)c5)CC4)C3)n2)c1.
What is the InChIKey of 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?
The InChIKey is GQBZWRMEYWETMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-23-17-26(9-12-33-23)36-13-10-32(11-14-36)22-37(15-16-38(32)31(39)42-21-24-7-5-4-6-8-24)30-34-29(35-43-30)25-18-27(40-2)20-28(19-25)41-3/h4-9,12,17-20H,10-11,13-16,21-22H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 584.68 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153291783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).