N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

C31H33ClN4O2 — CID 71726848

About N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 71726848) has the molecular formula C31H33ClN4O2 and a molecular weight of 529.08 g/mol. Its IUPAC name is N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
• PubChem CID: 71726848
• Molecular Formula: C31H33ClN4O2
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(C2CCN(CCCn3nc(Cc4ccc(Cl)cc4)c4ccccc4c3=O)CC2)c1
• InChI: InChI=1S/C31H33ClN4O2/c1-22(37)33-27-7-4-6-25(21-27)24-14-18-35(19-15-24)16-5-17-36-31(38)29-9-3-2-8-28(29)30(34-36)20-23-10-12-26(32)13-11-23/h2-4,6-13,21,24H,5,14-20H2,1H3,(H,33,37)
• InChIKey: PBHBGDCUCMPEPU-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?

The IUPAC name of N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 71726848) is N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(Cc4ccc(Cl)cc4)c4ccccc4c3=O)CC2)c1.

What is the InChIKey of N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?

The InChIKey is PBHBGDCUCMPEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O2/c1-22(37)33-27-7-4-6-25(21-27)24-14-18-35(19-15-24)16-5-17-36-31(38)29-9-3-2-8-28(29)30(34-36)20-23-10-12-26(32)13-11-23/h2-4,6-13,21,24H,5,14-20H2,1H3,(H,33,37).

What are the key properties of N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?

N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 529.08 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 71726848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).