3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile

C26H27ClN4O3 — CID 58424038

About 3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile

3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile (PubChem CID 58424038) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile.

Molecular Properties

• Compound Name: 3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile
• PubChem CID: 58424038
• Molecular Formula: C26H27ClN4O3
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.18
• IUPAC Name: 3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile
• SMILES: CN1C(=O)C2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(Cl)cc(C#N)c4)cc32)N=C1N
• InChI: InChI=1S/C26H27ClN4O3/c1-25(2)12-17(6-7-33-25)22-13-26(23(32)31(3)24(29)30-26)20-11-16(4-5-21(20)34-22)18-8-15(14-28)9-19(27)10-18/h4-5,8-11,17,22H,6-7,12-13H2,1-3H3,(H2,29,30)
• InChIKey: BHQSTJQOCYYIFB-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 100.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.98
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile?

The IUPAC name of 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) is 3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile.

What is the SMILES notation for 3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile?

The canonical SMILES for 3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile is CN1C(=O)C2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(Cl)cc(C#N)c4)cc32)N=C1N.

What is the InChIKey of 3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile?

The InChIKey is BHQSTJQOCYYIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-25(2)12-17(6-7-33-25)22-13-26(23(32)31(3)24(29)30-26)20-11-16(4-5-21(20)34-22)18-8-15(14-28)9-19(27)10-18/h4-5,8-11,17,22H,6-7,12-13H2,1-3H3,(H2,29,30).

What are the key properties of 3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile?

3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile has a molecular weight of 478.98 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 58424038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).