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

C32H37N5O2 — CID 57394273

IUPACN-[3-[1-[3-[4-[4-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(N(C)C)cc4)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C32H37N5O2/c1-23(38)33-27-9-6-8-26(22-27)24-16-20-36(21-17-24)18-7-19-37-32(39)30-11-5-4-10-29(30)31(34-37)25-12-14-28(15-13-25)35(2)3/h4-6,8-15,22,24H,7,16-21H2,1-3H3,(H,33,38)
InChIKeyQBHRICSAYBDLRA-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.36
Rot. Bonds8

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

N-[3-[1-[3-[4-[4-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57394273) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[3-[1-[3-[4-[4-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[4-[4-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID57394273
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC NameN-[3-[1-[3-[4-[4-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(N(C)C)cc4)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C32H37N5O2/c1-23(38)33-27-9-6-8-26(22-27)24-16-20-36(21-17-24)18-7-19-37-32(39)30-11-5-4-10-29(30)31(34-37)25-12-14-28(15-13-25)35(2)3/h4-6,8-15,22,24H,7,16-21H2,1-3H3,(H,33,38)
InChIKeyQBHRICSAYBDLRA-UHFFFAOYSA-N
XLogP5.36
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.36
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-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[4-[4-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57394273) is N-[3-[1-[3-[4-[4-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[4-[4-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[4-[4-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(N(C)C)cc4)c4ccccc4c3=O)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[4-[4-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is QBHRICSAYBDLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-23(38)33-27-9-6-8-26(22-27)24-16-20-36(21-17-24)18-7-19-37-32(39)30-11-5-4-10-29(30)31(34-37)25-12-14-28(15-13-25)35(2)3/h4-6,8-15,22,24H,7,16-21H2,1-3H3,(H,33,38).
What are the key properties of N-[3-[1-[3-[4-[4-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[4-[4-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 523.68 g/mol, XLogP of 5.36, 8 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-(dimethylamino)phenyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57394273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).