2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

C18H21N3O2 — CID 162441873

IUPAC2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCOc1ccncc1N1CCC2(C=C(C#N)C(=O)C(C)(C)C2)C1
InChIInChI=1S/C18H21N3O2/c1-17(2)11-18(8-13(9-19)16(17)22)5-7-21(12-18)14-10-20-6-4-15(14)23-3/h4,6,8,10H,5,7,11-12H2,1-3H3
InChIKeyADNQRPZUZKSHOO-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.74
Rot. Bonds2

About 2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 162441873) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID162441873
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCOc1ccncc1N1CCC2(C=C(C#N)C(=O)C(C)(C)C2)C1
InChIInChI=1S/C18H21N3O2/c1-17(2)11-18(8-13(9-19)16(17)22)5-7-21(12-18)14-10-20-6-4-15(14)23-3/h4,6,8,10H,5,7,11-12H2,1-3H3
InChIKeyADNQRPZUZKSHOO-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of 2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 162441873) is 2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for 2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for 2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is COc1ccncc1N1CCC2(C=C(C#N)C(=O)C(C)(C)C2)C1.
What is the InChIKey of 2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is ADNQRPZUZKSHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-17(2)11-18(8-13(9-19)16(17)22)5-7-21(12-18)14-10-20-6-4-15(14)23-3/h4,6,8,10H,5,7,11-12H2,1-3H3.
What are the key properties of 2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 311.38 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-pyridinyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 162441873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).