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

C31H34N4O2 — CID 57390739

IUPACN-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C)cc4)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C31H34N4O2/c1-22-11-13-25(14-12-22)30-28-9-3-4-10-29(28)31(37)35(33-30)18-6-17-34-19-15-24(16-20-34)26-7-5-8-27(21-26)32-23(2)36/h3-5,7-14,21,24H,6,15-20H2,1-2H3,(H,32,36)
InChIKeyYAORFPRBMUAWRL-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.60
Rot. Bonds7

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

N-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57390739) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID57390739
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC NameN-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C)cc4)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C31H34N4O2/c1-22-11-13-25(14-12-22)30-28-9-3-4-10-29(28)31(37)35(33-30)18-6-17-34-19-15-24(16-20-34)26-7-5-8-27(21-26)32-23(2)36/h3-5,7-14,21,24H,6,15-20H2,1-2H3,(H,32,36)
InChIKeyYAORFPRBMUAWRL-UHFFFAOYSA-N
XLogP5.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57390739) is N-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C)cc4)c4ccccc4c3=O)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is YAORFPRBMUAWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-22-11-13-25(14-12-22)30-28-9-3-4-10-29(28)31(37)35(33-30)18-6-17-34-19-15-24(16-20-34)26-7-5-8-27(21-26)32-23(2)36/h3-5,7-14,21,24H,6,15-20H2,1-2H3,(H,32,36).
What are the key properties of N-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 494.64 g/mol, XLogP of 5.60, 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-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57390739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).