[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone

C27H29N3O3 — CID 91924656

IUPAC[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone
SMILESCc1ccc(-c2nnc(C3CN(C(=O)C4(c5ccccc5)CC4)CC34CCOCC4)o2)cc1
InChIInChI=1S/C27H29N3O3/c1-19-7-9-20(10-8-19)23-28-29-24(33-23)22-17-30(18-26(22)13-15-32-16-14-26)25(31)27(11-12-27)21-5-3-2-4-6-21/h2-10,22H,11-18H2,1H3
InChIKeyLKCQCTJCEDALFI-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.50
Rot. Bonds4

About [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone

[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 91924656) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone
PubChem CID91924656
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone
SMILESCc1ccc(-c2nnc(C3CN(C(=O)C4(c5ccccc5)CC4)CC34CCOCC4)o2)cc1
InChIInChI=1S/C27H29N3O3/c1-19-7-9-20(10-8-19)23-28-29-24(33-23)22-17-30(18-26(22)13-15-32-16-14-26)25(31)27(11-12-27)21-5-3-2-4-6-21/h2-10,22H,11-18H2,1H3
InChIKeyLKCQCTJCEDALFI-UHFFFAOYSA-N
XLogP4.50
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone (CID 91924656) is [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone is Cc1ccc(-c2nnc(C3CN(C(=O)C4(c5ccccc5)CC4)CC34CCOCC4)o2)cc1.
What is the InChIKey of [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is LKCQCTJCEDALFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19-7-9-20(10-8-19)23-28-29-24(33-23)22-17-30(18-26(22)13-15-32-16-14-26)25(31)27(11-12-27)21-5-3-2-4-6-21/h2-10,22H,11-18H2,1H3.
What are the key properties of [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone?
[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 443.55 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 91924656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).