3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile

C21H20N4O2 — CID 137347969

IUPAC3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t21-/m1/s1
InChIKeyLASIJFPKQNWUQE-OAQYLSRUSA-N
MW360.42 g/mol
LogP2.77
Rot. Bonds1

About 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile

3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile (PubChem CID 137347969) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile
PubChem CID137347969
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t21-/m1/s1
InChIKeyLASIJFPKQNWUQE-OAQYLSRUSA-N
XLogP2.77
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[(4r)-2'-Amino-1',2,2-Trimethyl-5'-Oxo-1',2,3,5'-Tetrahydrospiro[chromene-4,4'-Imidazol]-6-Yl]benzonitrile
CID 46178810
(4r)-2'-Amino-6-(3-Chlorophenyl)-1',2,2-Trimethyl-2,3-Dihydrospiro[chromene-4,4'-Imidazol]-5'(1'h)-One
CID 68322076
2-Amino-5-[3-(3-ethoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 25063486
(S)-2-amino-4-(4-(difluoromethoxy)-3-methylphenyl)-1-methyl-4-phenyl-1H-imidazol-5(4H)-one
CID 25070195
3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile
CID 56947553
(4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 56947699
(4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 56947700
2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321730
2'-amino-6-[3-(difluoromethoxy)phenyl]-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321802
2'-amino-6-(3-ethoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321815
2'-amino-6-(5-chloro-2-fluorophenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321837
2'-amino-6-(3-fluoro-5-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321840

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile?
The IUPAC name of 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile (CID 137347969) is 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile.
What is the SMILES notation for 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile?
The canonical SMILES for 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile is CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile?
The InChIKey is LASIJFPKQNWUQE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t21-/m1/s1.
What are the key properties of 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile?
3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile has a molecular weight of 360.42 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile is sourced from PubChem (CID 137347969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).