5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one

C29H31N3O3 — CID 11754441

IUPAC5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc12
InChIInChI=1S/C29H31N3O3/c33-24(21-35-27-13-7-12-26-25(27)14-15-30-29(26)34)20-31-16-18-32(19-17-31)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-15,24,28,33H,16-21H2,(H,30,34)
InChIKeyAFNCJMSWYZEURT-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.67
Rot. Bonds8

About 5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one

5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one (PubChem CID 11754441) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one
PubChem CID11754441
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc12
InChIInChI=1S/C29H31N3O3/c33-24(21-35-27-13-7-12-26-25(27)14-15-30-29(26)34)20-31-16-18-32(19-17-31)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-15,24,28,33H,16-21H2,(H,30,34)
InChIKeyAFNCJMSWYZEURT-UHFFFAOYSA-N
XLogP3.67
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one?
The IUPAC name of 5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one (CID 11754441) is 5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one is O=c1[nH]ccc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc12.
What is the InChIKey of 5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one?
The InChIKey is AFNCJMSWYZEURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-24(21-35-27-13-7-12-26-25(27)14-15-30-29(26)34)20-31-16-18-32(19-17-31)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-15,24,28,33H,16-21H2,(H,30,34).
What are the key properties of 5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one?
5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one has a molecular weight of 469.59 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-2H-isoquinolin-1-one is sourced from PubChem (CID 11754441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).