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

C35H33ClN4O2 — CID 66546247

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

N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]benzamide (PubChem CID 66546247) has the molecular formula C35H33ClN4O2 and a molecular weight of 577.13 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]benzamide
• PubChem CID: 66546247
• Molecular Formula: C35H33ClN4O2
• Molecular Weight: 577.13 g/mol
• Exact Mass: 576.23
• IUPAC Name: N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)CC2)c1)c1ccccc1
• InChI: InChI=1S/C35H33ClN4O2/c36-29-16-14-26(15-17-29)33-31-12-4-5-13-32(31)35(42)40(38-33)21-7-20-39-22-18-25(19-23-39)28-10-6-11-30(24-28)37-34(41)27-8-2-1-3-9-27/h1-6,8-17,24-25H,7,18-23H2,(H,37,41)
• InChIKey: GPXIHBQSYSZRKO-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.13
LogP ≤ 5	7.24
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)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]benzamide?

The IUPAC name of N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]benzamide (CID 66546247) is N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]benzamide.

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

The canonical SMILES for N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]benzamide is O=C(Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)CC2)c1)c1ccccc1.

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

The InChIKey is GPXIHBQSYSZRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN4O2/c36-29-16-14-26(15-17-29)33-31-12-4-5-13-32(31)35(42)40(38-33)21-7-20-39-22-18-25(19-23-39)28-10-6-11-30(24-28)37-34(41)27-8-2-1-3-9-27/h1-6,8-17,24-25H,7,18-23H2,(H,37,41).

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

N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]benzamide has a molecular weight of 577.13 g/mol, XLogP of 7.24, 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)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 66546247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).