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

C32H35ClN4O2 — CID 66548851

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

N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 66548851) has the molecular formula C32H35ClN4O2 and a molecular weight of 543.11 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 66548851
• Molecular Formula: C32H35ClN4O2
• Molecular Weight: 543.11 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)CC2)c1
• InChI: InChI=1S/C32H35ClN4O2/c1-22(2)31(38)34-27-8-5-7-25(21-27)23-15-19-36(20-16-23)17-6-18-37-32(39)29-10-4-3-9-28(29)30(35-37)24-11-13-26(33)14-12-24/h3-5,7-14,21-23H,6,15-20H2,1-2H3,(H,34,38)
• InChIKey: LMEGUXLGNQCQKU-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.11
LogP ≤ 5	6.58
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]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 66548851) is N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

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

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

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

The InChIKey is LMEGUXLGNQCQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O2/c1-22(2)31(38)34-27-8-5-7-25(21-27)23-15-19-36(20-16-23)17-6-18-37-32(39)29-10-4-3-9-28(29)30(35-37)24-11-13-26(33)14-12-24/h3-5,7-14,21-23H,6,15-20H2,1-2H3,(H,34,38).

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

N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 543.11 g/mol, XLogP of 6.58, 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]-2-methylpropanamide is sourced from PubChem (CID 66548851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).