sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide

C49H57N2NaO7 — CID 162060564

About sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide

sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide (PubChem CID 162060564) has the molecular formula C49H57N2NaO7 and a molecular weight of 808.99 g/mol. Its IUPAC name is sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide
• PubChem CID: 162060564
• Molecular Formula: C49H57N2NaO7
• Molecular Weight: 808.99 g/mol
• Exact Mass: 808.41
• IUPAC Name: sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide
• SMILES: COC(=O)C1(CN2CC3(Cc4ccc(OCCc5ccccc5)cc4C3)C2)CC1.O=C(O)C1(CN2CC3(Cc4ccc(OCCc5ccccc5)cc4C3)C2)CC1.[Na+].[OH-]
• InChI: InChI=1S/C25H29NO3.C24H27NO3.Na.H2O/c1-28-23(27)25(10-11-25)18-26-16-24(17-26)14-20-7-8-22(13-21(20)15-24)29-12-9-19-5-3-2-4-6-19;26-22(27)24(9-10-24)17-25-15-23(16-25)13-19-6-7-21(12-20(19)14-23)28-11-8-18-4-2-1-3-5-18;;/h2-8,13H,9-12,14-18H2,1H3;1-7,12H,8-11,13-17H2,(H,26,27);;1H2/q;;+1;/p-1
• InChIKey: NPGVDBAJOBEUFP-UHFFFAOYSA-M
• XLogP: 4.06
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.99
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide?

The IUPAC name of sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide (CID 162060564) is sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide?

The canonical SMILES for sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide is COC(=O)C1(CN2CC3(Cc4ccc(OCCc5ccccc5)cc4C3)C2)CC1.O=C(O)C1(CN2CC3(Cc4ccc(OCCc5ccccc5)cc4C3)C2)CC1.[Na+].[OH-].

What is the InChIKey of sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide?

The InChIKey is NPGVDBAJOBEUFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29NO3.C24H27NO3.Na.H2O/c1-28-23(27)25(10-11-25)18-26-16-24(17-26)14-20-7-8-22(13-21(20)15-24)29-12-9-19-5-3-2-4-6-19;26-22(27)24(9-10-24)17-25-15-23(16-25)13-19-6-7-21(12-20(19)14-23)28-11-8-18-4-2-1-3-5-18;;/h2-8,13H,9-12,14-18H2,1H3;1-7,12H,8-11,13-17H2,(H,26,27);;1H2/q;;+1;/p-1.

What are the key properties of sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide?

sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide has a molecular weight of 808.99 g/mol, XLogP of 4.06, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide is sourced from PubChem (CID 162060564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).