3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline

C92H78Cl4N8O6 — CID 139066265

About 3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline

3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline (PubChem CID 139066265) has the molecular formula C92H78Cl4N8O6 and a molecular weight of 1533.50 g/mol.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline
• PubChem CID: 139066265
• Molecular Formula: C92H78Cl4N8O6
• Molecular Weight: 1533.50 g/mol
• Exact Mass: 1530.48
• IUPAC Name: —
• SMILES: CN1C[C@@H](c2ccccc2)[C@@]2(CN(Cc3ccccc3)C[C@]3(ON=C(c4c(Cl)cccc4Cl)[C@H]3c3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12.CN1C[C@H](c2ccccc2)[C@]2(CN(Cc3ccccc3)C[C@@]3(ON=C(c4c(Cl)cccc4Cl)[C@@H]3c3ccccc3)C2=O)[C@]12C(=O)Nc1ccccc12.c1ccccc1
• InChI: InChI=1S/2C43H36Cl2N4O3.C6H6/c2*1-48-25-32(29-16-7-3-8-17-29)41(43(48)31-20-11-12-23-35(31)46-40(43)51)26-49(24-28-14-5-2-6-15-28)27-42(39(41)50)37(30-18-9-4-10-19-30)38(47-52-42)36-33(44)21-13-22-34(36)45;1-2-4-6-5-3-1/h2*2-23,32,37H,24-27H2,1H3,(H,46,51);1-6H/t2*32-,37+,41+,42+,43+;/m10./s1
• InChIKey: XFTOGCZIALRRMF-URGKTIGDSA-N
• XLogP: 17.48
• TPSA: 148.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.50
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline?

The IUPAC name of 3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline (CID 139066265) is not available.

What is the SMILES notation for 3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline?

The canonical SMILES for 3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline is CN1C[C@@H](c2ccccc2)[C@@]2(CN(Cc3ccccc3)C[C@]3(ON=C(c4c(Cl)cccc4Cl)[C@H]3c3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12.CN1C[C@H](c2ccccc2)[C@]2(CN(Cc3ccccc3)C[C@@]3(ON=C(c4c(Cl)cccc4Cl)[C@@H]3c3ccccc3)C2=O)[C@]12C(=O)Nc1ccccc12.c1ccccc1.

What is the InChIKey of 3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline?

The InChIKey is XFTOGCZIALRRMF-URGKTIGDSA-N. The full InChI is InChI=1S/2C43H36Cl2N4O3.C6H6/c2*1-48-25-32(29-16-7-3-8-17-29)41(43(48)31-20-11-12-23-35(31)46-40(43)51)26-49(24-28-14-5-2-6-15-28)27-42(39(41)50)37(30-18-9-4-10-19-30)38(47-52-42)36-33(44)21-13-22-34(36)45;1-2-4-6-5-3-1/h2*2-23,32,37H,24-27H2,1H3,(H,46,51);1-6H/t2*32-,37+,41+,42+,43+;/m10./s1.

What are the key properties of 3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline?

3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline has a molecular weight of 1533.50 g/mol, XLogP of 17.48, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline is sourced from PubChem (CID 139066265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).