tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate

C34H44BrN3O4 — CID 58295800

About tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 58295800) has the molecular formula C34H44BrN3O4 and a molecular weight of 638.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate
• PubChem CID: 58295800
• Molecular Formula: C34H44BrN3O4
• Molecular Weight: 638.65 g/mol
• Exact Mass: 637.25
• IUPAC Name: tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate
• SMILES: Cc1ccccc1CCC(=O)N1CCC2(CC1)CC(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1cccc(Br)c12
• InChI: InChI=1S/C34H44BrN3O4/c1-24-8-5-6-9-25(24)12-13-29(39)36-16-14-34(15-17-36)23-26(27-10-7-11-28(35)31(27)34)22-30(40)37-18-20-38(21-19-37)32(41)42-33(2,3)4/h5-11,26H,12-23H2,1-4H3
• InChIKey: NVIVWLXXDBHRGK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 70.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate (CID 58295800) is tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate is Cc1ccccc1CCC(=O)N1CCC2(CC1)CC(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1cccc(Br)c12.

What is the InChIKey of tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate?

The InChIKey is NVIVWLXXDBHRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44BrN3O4/c1-24-8-5-6-9-25(24)12-13-29(39)36-16-14-34(15-17-36)23-26(27-10-7-11-28(35)31(27)34)22-30(40)37-18-20-38(21-19-37)32(41)42-33(2,3)4/h5-11,26H,12-23H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 638.65 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-bromo-1'-[3-(2-methylphenyl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 58295800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).