3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile

C27H24N4O3 — CID 58424799

IUPAC3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
SMILESCN1OC2(CC(C3COCc4ccccc43)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C27H24N4O3/c1-31-26(29)30-27(34-31)13-25(22-16-32-15-20-6-2-3-8-21(20)22)33-24-10-9-19(12-23(24)27)18-7-4-5-17(11-18)14-28/h2-12,22,25H,13,15-16H2,1H3,(H2,29,30)
InChIKeyVACCNBOAGFEXIW-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.03
Rot. Bonds2

About 3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile

3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (PubChem CID 58424799) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
PubChem CID58424799
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
SMILESCN1OC2(CC(C3COCc4ccccc43)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C27H24N4O3/c1-31-26(29)30-27(34-31)13-25(22-16-32-15-20-6-2-3-8-21(20)22)33-24-10-9-19(12-23(24)27)18-7-4-5-17(11-18)14-28/h2-12,22,25H,13,15-16H2,1H3,(H2,29,30)
InChIKeyVACCNBOAGFEXIW-UHFFFAOYSA-N
XLogP4.03
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The IUPAC name of 3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (CID 58424799) is 3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.
What is the SMILES notation for 3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The canonical SMILES for 3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is CN1OC2(CC(C3COCc4ccccc43)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The InChIKey is VACCNBOAGFEXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-31-26(29)30-27(34-31)13-25(22-16-32-15-20-6-2-3-8-21(20)22)33-24-10-9-19(12-23(24)27)18-7-4-5-17(11-18)14-28/h2-12,22,25H,13,15-16H2,1H3,(H2,29,30).
What are the key properties of 3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile has a molecular weight of 452.51 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is sourced from PubChem (CID 58424799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).