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

C31H31N5O2 — CID 57396021

IUPACN-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C#N)cc4)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C31H31N5O2/c1-22(37)33-27-7-4-6-26(20-27)24-14-18-35(19-15-24)16-5-17-36-31(38)29-9-3-2-8-28(29)30(34-36)25-12-10-23(21-32)11-13-25/h2-4,6-13,20,24H,5,14-19H2,1H3,(H,33,37)
InChIKeyGTIKTNOFZPJLQE-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.16
Rot. Bonds7

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

N-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57396021) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID57396021
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC NameN-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C#N)cc4)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C31H31N5O2/c1-22(37)33-27-7-4-6-26(20-27)24-14-18-35(19-15-24)16-5-17-36-31(38)29-9-3-2-8-28(29)30(34-36)25-12-10-23(21-32)11-13-25/h2-4,6-13,20,24H,5,14-19H2,1H3,(H,33,37)
InChIKeyGTIKTNOFZPJLQE-UHFFFAOYSA-N
XLogP5.16
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57396021) is N-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C#N)cc4)c4ccccc4c3=O)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is GTIKTNOFZPJLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-22(37)33-27-7-4-6-26(20-27)24-14-18-35(19-15-24)16-5-17-36-31(38)29-9-3-2-8-28(29)30(34-36)25-12-10-23(21-32)11-13-25/h2-4,6-13,20,24H,5,14-19H2,1H3,(H,33,37).
What are the key properties of N-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[4-(4-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 505.62 g/mol, XLogP of 5.16, 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-cyanophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57396021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).