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

C30H30Cl2N4O2 — CID 57392549

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

N-[3-[1-[3-[4-(3,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57392549) has the molecular formula C30H30Cl2N4O2 and a molecular weight of 549.50 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(3,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-[4-(3,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
• PubChem CID: 57392549
• Molecular Formula: C30H30Cl2N4O2
• Molecular Weight: 549.50 g/mol
• Exact Mass: 548.17
• IUPAC Name: N-[3-[1-[3-[4-(3,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)c(Cl)c4)c4ccccc4c3=O)CC2)c1
• InChI: InChI=1S/C30H30Cl2N4O2/c1-20(37)33-24-7-4-6-22(18-24)21-12-16-35(17-13-21)14-5-15-36-30(38)26-9-3-2-8-25(26)29(34-36)23-10-11-27(31)28(32)19-23/h2-4,6-11,18-19,21H,5,12-17H2,1H3,(H,33,37)
• InChIKey: JSBHQOJTHCQAQJ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[3-[4-(3,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57392549) is N-[3-[1-[3-[4-(3,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[1-[3-[4-(3,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)c(Cl)c4)c4ccccc4c3=O)CC2)c1.

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

The InChIKey is JSBHQOJTHCQAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O2/c1-20(37)33-24-7-4-6-22(18-24)21-12-16-35(17-13-21)14-5-15-36-30(38)26-9-3-2-8-25(26)29(34-36)23-10-11-27(31)28(32)19-23/h2-4,6-11,18-19,21H,5,12-17H2,1H3,(H,33,37).

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

N-[3-[1-[3-[4-(3,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 549.50 g/mol, XLogP of 6.60, 7 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-(3,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57392549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).