7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile

C20H20N2O2 — CID 163714997

IUPAC7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile
SMILESCC(=O)c1ccc2c(c1)C(N1CCC3(CC1)CC3)=C(C#N)C(=O)C2
InChIInChI=1S/C20H20N2O2/c1-13(23)14-2-3-15-11-18(24)17(12-21)19(16(15)10-14)22-8-6-20(4-5-20)7-9-22/h2-3,10H,4-9,11H2,1H3
InChIKeyKMOLZBXTIFTGOL-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.13
Rot. Bonds2

About 7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile

7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile (PubChem CID 163714997) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile
PubChem CID163714997
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile
SMILESCC(=O)c1ccc2c(c1)C(N1CCC3(CC1)CC3)=C(C#N)C(=O)C2
InChIInChI=1S/C20H20N2O2/c1-13(23)14-2-3-15-11-18(24)17(12-21)19(16(15)10-14)22-8-6-20(4-5-20)7-9-22/h2-3,10H,4-9,11H2,1H3
InChIKeyKMOLZBXTIFTGOL-UHFFFAOYSA-N
XLogP3.13
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile?
The IUPAC name of 7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile (CID 163714997) is 7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile.
What is the SMILES notation for 7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile?
The canonical SMILES for 7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile is CC(=O)c1ccc2c(c1)C(N1CCC3(CC1)CC3)=C(C#N)C(=O)C2.
What is the InChIKey of 7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile?
The InChIKey is KMOLZBXTIFTGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-13(23)14-2-3-15-11-18(24)17(12-21)19(16(15)10-14)22-8-6-20(4-5-20)7-9-22/h2-3,10H,4-9,11H2,1H3.
What are the key properties of 7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile?
7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile has a molecular weight of 320.39 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile is sourced from PubChem (CID 163714997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).