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

C27H35N5O3 — CID 143944664

IUPAC2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane
SMILESCC.CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4ccc5cn[nH]c5c4)cc32)N=C1N
InChIInChI=1S/C25H29N5O3.C2H6/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;1-2/h4-7,10-11,14,17,22H,8-9,12-13H2,1-3H3,(H2,26,28)(H,27,29);1-2H3
InChIKeyDUEMLORGCFLGEU-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.96
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;ethane

2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane (PubChem CID 143944664) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 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;ethane.

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;ethane
PubChem CID143944664
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
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;ethane
SMILESCC.CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4ccc5cn[nH]c5c4)cc32)N=C1N
InChIInChI=1S/C25H29N5O3.C2H6/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;1-2/h4-7,10-11,14,17,22H,8-9,12-13H2,1-3H3,(H2,26,28)(H,27,29);1-2H3
InChIKeyDUEMLORGCFLGEU-UHFFFAOYSA-N
XLogP4.96
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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;ethane?
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;ethane (CID 143944664) 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;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is DUEMLORGCFLGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3.C2H6/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;1-2/h4-7,10-11,14,17,22H,8-9,12-13H2,1-3H3,(H2,26,28)(H,27,29);1-2H3.
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;ethane?
2'-(2,2-dimethyloxan-4-yl)-6'-(1H-indazol-6-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane has a molecular weight of 477.61 g/mol, XLogP of 4.96, 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;ethane is sourced from PubChem (CID 143944664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).