3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine

C18H23N3O4 — CID 99774508

IUPAC3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine
SMILESCOc1ccc(-c2noc(N[C@@H]3[C@@H]4CCO[C@@H]4C3(C)C)n2)cc1OC
InChIInChI=1S/C18H23N3O4/c1-18(2)14(11-7-8-24-15(11)18)19-17-20-16(21-25-17)10-5-6-12(22-3)13(9-10)23-4/h5-6,9,11,14-15H,7-8H2,1-4H3,(H,19,20,21)/t11-,14+,15-/m0/s1
InChIKeyPWTZIQMXVDLSSP-GLQYFDAESA-N
MW345.40 g/mol
LogP2.98
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine

3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine (PubChem CID 99774508) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine
PubChem CID99774508
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine
SMILESCOc1ccc(-c2noc(N[C@@H]3[C@@H]4CCO[C@@H]4C3(C)C)n2)cc1OC
InChIInChI=1S/C18H23N3O4/c1-18(2)14(11-7-8-24-15(11)18)19-17-20-16(21-25-17)10-5-6-12(22-3)13(9-10)23-4/h5-6,9,11,14-15H,7-8H2,1-4H3,(H,19,20,21)/t11-,14+,15-/m0/s1
InChIKeyPWTZIQMXVDLSSP-GLQYFDAESA-N
XLogP2.98
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine (CID 99774508) is 3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine is COc1ccc(-c2noc(N[C@@H]3[C@@H]4CCO[C@@H]4C3(C)C)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine?
The InChIKey is PWTZIQMXVDLSSP-GLQYFDAESA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2)14(11-7-8-24-15(11)18)19-17-20-16(21-25-17)10-5-6-12(22-3)13(9-10)23-4/h5-6,9,11,14-15H,7-8H2,1-4H3,(H,19,20,21)/t11-,14+,15-/m0/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine?
3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine has a molecular weight of 345.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 99774508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).