2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C17H28N4O2 — CID 70747573

IUPAC2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCC1=O)CCN(Cc1nc(C(C)C)no1)CC2
InChIInChI=1S/C17H28N4O2/c1-4-21-12-17(6-5-15(21)22)7-9-20(10-8-17)11-14-18-16(13(2)3)19-23-14/h13H,4-12H2,1-3H3
InChIKeyAEPIGWBGSLIPGT-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.42
Rot. Bonds4

About 2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70747573) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70747573
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCC1=O)CCN(Cc1nc(C(C)C)no1)CC2
InChIInChI=1S/C17H28N4O2/c1-4-21-12-17(6-5-15(21)22)7-9-20(10-8-17)11-14-18-16(13(2)3)19-23-14/h13H,4-12H2,1-3H3
InChIKeyAEPIGWBGSLIPGT-UHFFFAOYSA-N
XLogP2.42
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70747573) is 2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is CCN1CC2(CCC1=O)CCN(Cc1nc(C(C)C)no1)CC2.
What is the InChIKey of 2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is AEPIGWBGSLIPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-4-21-12-17(6-5-15(21)22)7-9-20(10-8-17)11-14-18-16(13(2)3)19-23-14/h13H,4-12H2,1-3H3.
What are the key properties of 2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 320.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70747573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).