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

C29H36ClN5O2 — CID 71727449

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

N-[3-[1-[3-[4-(4-chloropiperidin-1-yl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 71727449) has the molecular formula C29H36ClN5O2 and a molecular weight of 522.09 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(4-chloropiperidin-1-yl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-[4-(4-chloropiperidin-1-yl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
• PubChem CID: 71727449
• Molecular Formula: C29H36ClN5O2
• Molecular Weight: 522.09 g/mol
• Exact Mass: 521.26
• IUPAC Name: N-[3-[1-[3-[4-(4-chloropiperidin-1-yl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(C2CCN(CCCn3nc(N4CCC(Cl)CC4)c4ccccc4c3=O)CC2)c1
• InChI: InChI=1S/C29H36ClN5O2/c1-21(36)31-25-7-4-6-23(20-25)22-10-16-33(17-11-22)14-5-15-35-29(37)27-9-3-2-8-26(27)28(32-35)34-18-12-24(30)13-19-34/h2-4,6-9,20,22,24H,5,10-19H2,1H3,(H,31,36)
• InChIKey: LIBWBSDOEUBROA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.09
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[3-[4-(4-chloropiperidin-1-yl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 71727449) is N-[3-[1-[3-[4-(4-chloropiperidin-1-yl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[1-[3-[4-(4-chloropiperidin-1-yl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(N4CCC(Cl)CC4)c4ccccc4c3=O)CC2)c1.

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

The InChIKey is LIBWBSDOEUBROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O2/c1-21(36)31-25-7-4-6-23(20-25)22-10-16-33(17-11-22)14-5-15-35-29(37)27-9-3-2-8-26(27)28(32-35)34-18-12-24(30)13-19-34/h2-4,6-9,20,22,24H,5,10-19H2,1H3,(H,31,36).

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

N-[3-[1-[3-[4-(4-chloropiperidin-1-yl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 522.09 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-[4-(4-chloropiperidin-1-yl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 71727449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).