5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one

C24H25N3O4 — CID 45487362

IUPAC5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
SMILESCC(Oc1cccc2c(=O)[nH]ccc12)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C
InChIInChI=1S/C24H25N3O4/c1-16-15-26(24(30)18-7-4-3-5-8-18)13-14-27(16)23(29)17(2)31-21-10-6-9-20-19(21)11-12-25-22(20)28/h3-12,16-17H,13-15H2,1-2H3,(H,25,28)/t16-,17?/m1/s1
InChIKeyYGOXZGSCGTYEBU-TZHYSIJRSA-N
MW419.48 g/mol
LogP2.67
Rot. Bonds4

About 5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one

5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one (PubChem CID 45487362) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
PubChem CID45487362
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
SMILESCC(Oc1cccc2c(=O)[nH]ccc12)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C
InChIInChI=1S/C24H25N3O4/c1-16-15-26(24(30)18-7-4-3-5-8-18)13-14-27(16)23(29)17(2)31-21-10-6-9-20-19(21)11-12-25-22(20)28/h3-12,16-17H,13-15H2,1-2H3,(H,25,28)/t16-,17?/m1/s1
InChIKeyYGOXZGSCGTYEBU-TZHYSIJRSA-N
XLogP2.67
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one (CID 45487362) is 5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one is CC(Oc1cccc2c(=O)[nH]ccc12)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C.
What is the InChIKey of 5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is YGOXZGSCGTYEBU-TZHYSIJRSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-15-26(24(30)18-7-4-3-5-8-18)13-14-27(16)23(29)17(2)31-21-10-6-9-20-19(21)11-12-25-22(20)28/h3-12,16-17H,13-15H2,1-2H3,(H,25,28)/t16-,17?/m1/s1.
What are the key properties of 5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 419.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 45487362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).