5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole

C29H30N4O — CID 70837675

About 5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole

5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole (PubChem CID 70837675) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is 5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole
• PubChem CID: 70837675
• Molecular Formula: C29H30N4O
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.24
• IUPAC Name: 5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole
• SMILES: Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CC2(CC2)C3Cc2nn[nH]n2)c1C
• InChI: InChI=1S/C29H30N4O/c1-18-6-4-7-19(2)28(18)24-9-5-8-21(20(24)3)17-34-23-10-11-25-22(14-23)16-29(12-13-29)26(25)15-27-30-32-33-31-27/h4-11,14,26H,12-13,15-17H2,1-3H3,(H,30,31,32,33)
• InChIKey: YPSYMYLKRJMUQP-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole?

The IUPAC name of 5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole (CID 70837675) is 5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole.

What is the SMILES notation for 5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole?

The canonical SMILES for 5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole is Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CC2(CC2)C3Cc2nn[nH]n2)c1C.

What is the InChIKey of 5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole?

The InChIKey is YPSYMYLKRJMUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-18-6-4-7-19(2)28(18)24-9-5-8-21(20(24)3)17-34-23-10-11-25-22(14-23)16-29(12-13-29)26(25)15-27-30-32-33-31-27/h4-11,14,26H,12-13,15-17H2,1-3H3,(H,30,31,32,33).

What are the key properties of 5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole?

5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole has a molecular weight of 450.59 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole is sourced from PubChem (CID 70837675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).