1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

C21H36N4O2 — CID 91919113

IUPAC1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCCN(CC)C1CCOC2(CCN(C(=O)CCn3nc(C)cc3C)CC2)C1
InChIInChI=1S/C21H36N4O2/c1-5-23(6-2)19-8-14-27-21(16-19)9-12-24(13-10-21)20(26)7-11-25-18(4)15-17(3)22-25/h15,19H,5-14,16H2,1-4H3
InChIKeyFWUJXKYFOKHRIZ-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.77
Rot. Bonds6

About 1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 91919113) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID91919113
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCCN(CC)C1CCOC2(CCN(C(=O)CCn3nc(C)cc3C)CC2)C1
InChIInChI=1S/C21H36N4O2/c1-5-23(6-2)19-8-14-27-21(16-19)9-12-24(13-10-21)20(26)7-11-25-18(4)15-17(3)22-25/h15,19H,5-14,16H2,1-4H3
InChIKeyFWUJXKYFOKHRIZ-UHFFFAOYSA-N
XLogP2.77
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 91919113) is 1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is CCN(CC)C1CCOC2(CCN(C(=O)CCn3nc(C)cc3C)CC2)C1.
What is the InChIKey of 1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is FWUJXKYFOKHRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-5-23(6-2)19-8-14-27-21(16-19)9-12-24(13-10-21)20(26)7-11-25-18(4)15-17(3)22-25/h15,19H,5-14,16H2,1-4H3.
What are the key properties of 1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 376.55 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 91919113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).