3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile

C23H22N4O3 — CID 77193641

IUPAC3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1OC1CCOCC12C
InChIInChI=1S/C23H22N4O3/c1-22-13-29-9-8-19(22)30-18-7-6-16(15-5-3-4-14(10-15)12-24)11-17(18)23(22)20(28)27(2)21(25)26-23/h3-7,10-11,19H,8-9,13H2,1-2H3,(H2,25,26)
InChIKeyCUTSLGOTJVDALL-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.39
Rot. Bonds1

About 3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile

3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile (PubChem CID 77193641) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile.

Molecular Properties

Compound Name3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile
PubChem CID77193641
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1OC1CCOCC12C
InChIInChI=1S/C23H22N4O3/c1-22-13-29-9-8-19(22)30-18-7-6-16(15-5-3-4-14(10-15)12-24)11-17(18)23(22)20(28)27(2)21(25)26-23/h3-7,10-11,19H,8-9,13H2,1-2H3,(H2,25,26)
InChIKeyCUTSLGOTJVDALL-UHFFFAOYSA-N
XLogP2.39
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 56948571
3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58424787
3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58424175
3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile
CID 11624078
3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58423975
3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424713
3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424350
3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile
CID 91419393
CID 58424387
CID 58424387
CID 46178809
CID 46178809
3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile
CID 58424038
CID 58424026
CID 58424026

Frequently Asked Questions

What is the IUPAC name of 3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile?
The IUPAC name of 3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile (CID 77193641) is 3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile.
What is the SMILES notation for 3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile?
The canonical SMILES for 3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile is CN1C(=O)C2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1OC1CCOCC12C.
What is the InChIKey of 3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile?
The InChIKey is CUTSLGOTJVDALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-22-13-29-9-8-19(22)30-18-7-6-16(15-5-3-4-14(10-15)12-24)11-17(18)23(22)20(28)27(2)21(25)26-23/h3-7,10-11,19H,8-9,13H2,1-2H3,(H2,25,26).
What are the key properties of 3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile?
3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile has a molecular weight of 402.45 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile is sourced from PubChem (CID 77193641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).