3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile

C22H22N4O — CID 53493350

IUPAC3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile
SMILESCN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C22H22N4O/c1-21(2)11-17-8-7-16(15-6-4-5-14(9-15)12-23)10-18(17)22(13-21)19(27)26(3)20(24)25-22/h4-10H,11,13H2,1-3H3,(H2,24,25)
InChIKeyKITXOXOZOIMSTQ-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.18
Rot. Bonds1

About 3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile

3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile (PubChem CID 53493350) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile
PubChem CID53493350
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile
SMILESCN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C22H22N4O/c1-21(2)11-17-8-7-16(15-6-4-5-14(9-15)12-23)10-18(17)22(13-21)19(27)26(3)20(24)25-22/h4-10H,11,13H2,1-3H3,(H2,24,25)
InChIKeyKITXOXOZOIMSTQ-UHFFFAOYSA-N
XLogP3.18
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile?
The IUPAC name of 3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile (CID 53493350) is 3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile.
What is the SMILES notation for 3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile?
The canonical SMILES for 3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile is CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile?
The InChIKey is KITXOXOZOIMSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-21(2)11-17-8-7-16(15-6-4-5-14(9-15)12-23)10-18(17)22(13-21)19(27)26(3)20(24)25-22/h4-10H,11,13H2,1-3H3,(H2,24,25).
What are the key properties of 3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile?
3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile has a molecular weight of 358.45 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2'-amino-1',6,6-trimethyl-5'-oxospiro[5,7-dihydronaphthalene-8,4'-imidazole]-2-yl)benzonitrile is sourced from PubChem (CID 53493350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).