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

C26H26N4O3 — CID 70239033

IUPAC6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3COCc4ccccc43)Oc3ccc(-c4cccc(N)c4)cc32)N=C1N
InChIInChI=1S/C26H26N4O3/c1-30-25(28)29-26(33-30)13-24(21-15-31-14-18-5-2-3-8-20(18)21)32-23-10-9-17(12-22(23)26)16-6-4-7-19(27)11-16/h2-12,21,24H,13-15,27H2,1H3,(H2,28,29)
InChIKeyWMPGIQKWGRMGQT-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.75
Rot. Bonds2

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

6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 70239033) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID70239033
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3COCc4ccccc43)Oc3ccc(-c4cccc(N)c4)cc32)N=C1N
InChIInChI=1S/C26H26N4O3/c1-30-25(28)29-26(33-30)13-24(21-15-31-14-18-5-2-3-8-20(18)21)32-23-10-9-17(12-22(23)26)16-6-4-7-19(27)11-16/h2-12,21,24H,13-15,27H2,1H3,(H2,28,29)
InChIKeyWMPGIQKWGRMGQT-UHFFFAOYSA-N
XLogP3.75
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Related Compounds

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
2-methyl-6'-[3-[(methylideneamino)methyl]phenyl]-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 163893757
3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424834
6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424020
6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 91092630
CID 70239648
CID 70239648
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
7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine
CID 58423855
2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(6-methyl-2-pyridinyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 91533809
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
6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423824
3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile
CID 58424550

Frequently Asked Questions

What is the IUPAC name of 6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 70239033) is 6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for 6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is CN1OC2(CC(C3COCc4ccccc43)Oc3ccc(-c4cccc(N)c4)cc32)N=C1N.
What is the InChIKey of 6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is WMPGIQKWGRMGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-30-25(28)29-26(33-30)13-24(21-15-31-14-18-5-2-3-8-20(18)21)32-23-10-9-17(12-22(23)26)16-6-4-7-19(27)11-16/h2-12,21,24H,13-15,27H2,1H3,(H2,28,29).
What are the key properties of 6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 442.52 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 70239033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).