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

C18H21N3O2 — CID 162442221

IUPAC8,8-dimethyl-9-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(Cc1ccccn1)CCO2
InChIInChI=1S/C18H21N3O2/c1-17(2)12-18(9-14(10-19)16(17)22)13-21(7-8-23-18)11-15-5-3-4-6-20-15/h3-6,9H,7-8,11-13H2,1-2H3
InChIKeyYUAGKALKGYGRPZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.10
Rot. Bonds2

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

8,8-dimethyl-9-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 162442221) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 8,8-dimethyl-9-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-9-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID162442221
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name8,8-dimethyl-9-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(Cc1ccccn1)CCO2
InChIInChI=1S/C18H21N3O2/c1-17(2)12-18(9-14(10-19)16(17)22)13-21(7-8-23-18)11-15-5-3-4-6-20-15/h3-6,9H,7-8,11-13H2,1-2H3
InChIKeyYUAGKALKGYGRPZ-UHFFFAOYSA-N
XLogP2.10
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.10
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-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 8,8-dimethyl-9-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 162442221) is 8,8-dimethyl-9-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-9-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 8,8-dimethyl-9-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(Cc1ccccn1)CCO2.
What is the InChIKey of 8,8-dimethyl-9-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is YUAGKALKGYGRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-17(2)12-18(9-14(10-19)16(17)22)13-21(7-8-23-18)11-15-5-3-4-6-20-15/h3-6,9H,7-8,11-13H2,1-2H3.
What are the key properties of 8,8-dimethyl-9-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
8,8-dimethyl-9-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 311.38 g/mol, XLogP of 2.10, 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-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 162442221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).