2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

C25H29N5O3 — CID 58424659

IUPAC2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4ccc5cn[nH]c5c4)cc32)N=C1N
InChIInChI=1S/C25H29N5O3/c1-24(2)12-17(8-9-31-24)22-13-25(28-23(26)30(3)33-25)19-10-15(6-7-21(19)32-22)16-4-5-18-14-27-29-20(18)11-16/h4-7,10-11,14,17,22H,8-9,12-13H2,1-3H3,(H2,26,28)(H,27,29)
InChIKeyOBDOGWKTAMZTBH-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.93
Rot. Bonds2

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

2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58424659) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID58424659
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4ccc5cn[nH]c5c4)cc32)N=C1N
InChIInChI=1S/C25H29N5O3/c1-24(2)12-17(8-9-31-24)22-13-25(28-23(26)30(3)33-25)19-10-15(6-7-21(19)32-22)16-4-5-18-14-27-29-20(18)11-16/h4-7,10-11,14,17,22H,8-9,12-13H2,1-3H3,(H2,26,28)(H,27,29)
InChIKeyOBDOGWKTAMZTBH-UHFFFAOYSA-N
XLogP3.93
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58424659) is 2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for 2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4ccc5cn[nH]c5c4)cc32)N=C1N.
What is the InChIKey of 2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is OBDOGWKTAMZTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-24(2)12-17(8-9-31-24)22-13-25(28-23(26)30(3)33-25)19-10-15(6-7-21(19)32-22)16-4-5-18-14-27-29-20(18)11-16/h4-7,10-11,14,17,22H,8-9,12-13H2,1-3H3,(H2,26,28)(H,27,29).
What are the key properties of 2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 447.54 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58424659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).