4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid

C35H47F2N5O5 — CID 170309641

About 4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid

4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid (PubChem CID 170309641) has the molecular formula C35H47F2N5O5 and a molecular weight of 655.79 g/mol. Its IUPAC name is 4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid
• PubChem CID: 170309641
• Molecular Formula: C35H47F2N5O5
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.35
• IUPAC Name: 4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid
• SMILES: Cc1nnc(NC(C)c2cccc(C(F)(F)C3CCN(C(=O)O)CC3)c2)c2cc(N3CCOCC3)c(OCCCCCCCO)cc12
• InChI: InChI=1S/C35H47F2N5O5/c1-24(26-9-8-10-28(21-26)35(36,37)27-11-13-42(14-12-27)34(44)45)38-33-30-22-31(41-15-19-46-20-16-41)32(23-29(30)25(2)39-40-33)47-18-7-5-3-4-6-17-43/h8-10,21-24,27,43H,3-7,11-20H2,1-2H3,(H,38,40)(H,44,45)
• InChIKey: OJTBFZVOBXTSQJ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 120.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid (CID 170309641) is 4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid is Cc1nnc(NC(C)c2cccc(C(F)(F)C3CCN(C(=O)O)CC3)c2)c2cc(N3CCOCC3)c(OCCCCCCCO)cc12.

What is the InChIKey of 4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid?

The InChIKey is OJTBFZVOBXTSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F2N5O5/c1-24(26-9-8-10-28(21-26)35(36,37)27-11-13-42(14-12-27)34(44)45)38-33-30-22-31(41-15-19-46-20-16-41)32(23-29(30)25(2)39-40-33)47-18-7-5-3-4-6-17-43/h8-10,21-24,27,43H,3-7,11-20H2,1-2H3,(H,38,40)(H,44,45).

What are the key properties of 4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid?

4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid has a molecular weight of 655.79 g/mol, XLogP of 6.75, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170309641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).