[3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone

C26H28N4O4 — CID 71226268

IUPAC[3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
SMILESCc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CC2(CCOC2)C1
InChIInChI=1S/C26H28N4O4/c1-18-11-21(8-7-20(18)12-29-15-26(16-29)9-10-32-17-26)33-22-13-30(14-22)25(31)24-28-27-23(34-24)19-5-3-2-4-6-19/h2-8,11,22H,9-10,12-17H2,1H3
InChIKeyFMNDCDNBXCVEBC-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.17
Rot. Bonds6

About [3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone

[3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone (PubChem CID 71226268) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is [3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone.

Molecular Properties

Compound Name[3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
PubChem CID71226268
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name[3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
SMILESCc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CC2(CCOC2)C1
InChIInChI=1S/C26H28N4O4/c1-18-11-21(8-7-20(18)12-29-15-26(16-29)9-10-32-17-26)33-22-13-30(14-22)25(31)24-28-27-23(34-24)19-5-3-2-4-6-19/h2-8,11,22H,9-10,12-17H2,1H3
InChIKeyFMNDCDNBXCVEBC-UHFFFAOYSA-N
XLogP3.17
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone?
The IUPAC name of [3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone (CID 71226268) is [3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone.
What is the SMILES notation for [3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone?
The canonical SMILES for [3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone is Cc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CC2(CCOC2)C1.
What is the InChIKey of [3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone?
The InChIKey is FMNDCDNBXCVEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-18-11-21(8-7-20(18)12-29-15-26(16-29)9-10-32-17-26)33-22-13-30(14-22)25(31)24-28-27-23(34-24)19-5-3-2-4-6-19/h2-8,11,22H,9-10,12-17H2,1H3.
What are the key properties of [3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone?
[3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone has a molecular weight of 460.53 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone is sourced from PubChem (CID 71226268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).