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

C27H37N5O3 — CID 143944699

IUPAC2,2-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCC.CC1(C)CCCCO1.CN1OC2(CCOc3ccc(-c4ccc5cn[nH]c5c4)cc32)N=C1N
InChIInChI=1S/C18H17N5O2.C7H14O.C2H6/c1-23-17(19)21-18(25-23)6-7-24-16-5-4-11(8-14(16)18)12-2-3-13-10-20-22-15(13)9-12;1-7(2)5-3-4-6-8-7;1-2/h2-5,8-10H,6-7H2,1H3,(H2,19,21)(H,20,22);3-6H2,1-2H3;1-2H3
InChIKeyWPILUPFOWQXEON-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.35
Rot. Bonds1

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

2,2-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 143944699) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2,2-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name2,2-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID143944699
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name2,2-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCC.CC1(C)CCCCO1.CN1OC2(CCOc3ccc(-c4ccc5cn[nH]c5c4)cc32)N=C1N
InChIInChI=1S/C18H17N5O2.C7H14O.C2H6/c1-23-17(19)21-18(25-23)6-7-24-16-5-4-11(8-14(16)18)12-2-3-13-10-20-22-15(13)9-12;1-7(2)5-3-4-6-8-7;1-2/h2-5,8-10H,6-7H2,1H3,(H2,19,21)(H,20,22);3-6H2,1-2H3;1-2H3
InChIKeyWPILUPFOWQXEON-UHFFFAOYSA-N
XLogP5.35
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 2,2-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 143944699) is 2,2-dimethyloxane;ethane;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-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 2,2-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is CC.CC1(C)CCCCO1.CN1OC2(CCOc3ccc(-c4ccc5cn[nH]c5c4)cc32)N=C1N.
What is the InChIKey of 2,2-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is WPILUPFOWQXEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2.C7H14O.C2H6/c1-23-17(19)21-18(25-23)6-7-24-16-5-4-11(8-14(16)18)12-2-3-13-10-20-22-15(13)9-12;1-7(2)5-3-4-6-8-7;1-2/h2-5,8-10H,6-7H2,1H3,(H2,19,21)(H,20,22);3-6H2,1-2H3;1-2H3.
What are the key properties of 2,2-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
2,2-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 479.63 g/mol, XLogP of 5.35, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloxane;ethane;6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 143944699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).