8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

C19H21N3O3 — CID 162442418

IUPAC8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)Cc1ccccn1)CCO2
InChIInChI=1S/C19H21N3O3/c1-18(2)12-19(10-14(11-20)17(18)24)13-22(7-8-25-19)16(23)9-15-5-3-4-6-21-15/h3-6,10H,7-9,12-13H2,1-2H3
InChIKeyAVYIUXGQODGNRQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.67
Rot. Bonds2

About 8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 162442418) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID162442418
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)Cc1ccccn1)CCO2
InChIInChI=1S/C19H21N3O3/c1-18(2)12-19(10-14(11-20)17(18)24)13-22(7-8-25-19)16(23)9-15-5-3-4-6-21-15/h3-6,10H,7-9,12-13H2,1-2H3
InChIKeyAVYIUXGQODGNRQ-UHFFFAOYSA-N
XLogP1.67
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 162442418) is 8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)Cc1ccccn1)CCO2.
What is the InChIKey of 8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is AVYIUXGQODGNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-18(2)12-19(10-14(11-20)17(18)24)13-22(7-8-25-19)16(23)9-15-5-3-4-6-21-15/h3-6,10H,7-9,12-13H2,1-2H3.
What are the key properties of 8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 339.40 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-9-oxo-4-(2-pyridin-2-ylacetyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 162442418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).