tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate

C38H41FN4O5 — CID 135123780

About tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate (PubChem CID 135123780) has the molecular formula C38H41FN4O5 and a molecular weight of 652.77 g/mol. Its IUPAC name is tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate
• PubChem CID: 135123780
• Molecular Formula: C38H41FN4O5
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.31
• IUPAC Name: tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate
• SMILES: COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4F)cc(OC4CCN(C(=O)OC(C)(C)C)CC4)c32)cc1
• InChI: InChI=1S/C38H41FN4O5/c1-37(2,3)48-36(45)41-20-15-28(16-21-41)47-33-23-26(31-14-19-40-43(31)32-9-6-5-8-30(32)39)22-29-34(33)42(35(44)38(29)17-7-18-38)24-25-10-12-27(46-4)13-11-25/h5-6,8-14,19,22-23,28H,7,15-18,20-21,24H2,1-4H3
• InChIKey: SYDWPXLRUXMTLU-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 86.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate (CID 135123780) is tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate is COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4F)cc(OC4CCN(C(=O)OC(C)(C)C)CC4)c32)cc1.

What is the InChIKey of tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate?

The InChIKey is SYDWPXLRUXMTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN4O5/c1-37(2,3)48-36(45)41-20-15-28(16-21-41)47-33-23-26(31-14-19-40-43(31)32-9-6-5-8-30(32)39)22-29-34(33)42(35(44)38(29)17-7-18-38)24-25-10-12-27(46-4)13-11-25/h5-6,8-14,19,22-23,28H,7,15-18,20-21,24H2,1-4H3.

What are the key properties of tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate?

tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate has a molecular weight of 652.77 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 135123780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).