2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide

C34H36F2N5O4+ — CID 91401530

About 2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide

2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide (PubChem CID 91401530) has the molecular formula C34H36F2N5O4+ and a molecular weight of 616.69 g/mol. Its IUPAC name is 2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide
• PubChem CID: 91401530
• Molecular Formula: C34H36F2N5O4+
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.27
• IUPAC Name: 2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide
• SMILES: C[n+]1cccc2c1NC(=O)C21Cc2ccc(NC(=O)CN3C(=O)C(CC4CCOCC4)NCC3c3cc(F)cc(F)c3)cc2C1
• InChI: InChI=1S/C34H35F2N5O4/c1-40-8-2-3-27-31(40)39-33(44)34(27)16-21-4-5-26(14-23(21)17-34)38-30(42)19-41-29(22-12-24(35)15-25(36)13-22)18-37-28(32(41)43)11-20-6-9-45-10-7-20/h2-5,8,12-15,20,28-29,37H,6-7,9-11,16-19H2,1H3,(H,38,42)/p+1
• InChIKey: CTCYQNBHYGUDAT-UHFFFAOYSA-O
• XLogP: 3.07
• TPSA: 103.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide?

The IUPAC name of 2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide (CID 91401530) is 2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide.

What is the SMILES notation for 2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide?

The canonical SMILES for 2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide is C[n+]1cccc2c1NC(=O)C21Cc2ccc(NC(=O)CN3C(=O)C(CC4CCOCC4)NCC3c3cc(F)cc(F)c3)cc2C1.

What is the InChIKey of 2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide?

The InChIKey is CTCYQNBHYGUDAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H35F2N5O4/c1-40-8-2-3-27-31(40)39-33(44)34(27)16-21-4-5-26(14-23(21)17-34)38-30(42)19-41-29(22-12-24(35)15-25(36)13-22)18-37-28(32(41)43)11-20-6-9-45-10-7-20/h2-5,8,12-15,20,28-29,37H,6-7,9-11,16-19H2,1H3,(H,38,42)/p+1.

What are the key properties of 2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide?

2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide has a molecular weight of 616.69 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,5-difluorophenyl)-3-(oxan-4-ylmethyl)-2-oxopiperazin-1-yl]-N-(7'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl)acetamide is sourced from PubChem (CID 91401530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).