2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one

C23H25N3O3 — CID 5015961

IUPAC2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
SMILESCOc1ccc(N2CCN(C(=O)Cn3c(C)cc4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C23H25N3O3/c1-17-15-18-5-3-4-6-21(18)23(28)26(17)16-22(27)25-13-11-24(12-14-25)19-7-9-20(29-2)10-8-19/h3-10,15H,11-14,16H2,1-2H3
InChIKeyIZUMAZGILQYFER-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.67
Rot. Bonds4

About 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one (PubChem CID 5015961) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
PubChem CID5015961
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
SMILESCOc1ccc(N2CCN(C(=O)Cn3c(C)cc4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C23H25N3O3/c1-17-15-18-5-3-4-6-21(18)23(28)26(17)16-22(27)25-13-11-24(12-14-25)19-7-9-20(29-2)10-8-19/h3-10,15H,11-14,16H2,1-2H3
InChIKeyIZUMAZGILQYFER-UHFFFAOYSA-N
XLogP2.67
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one (CID 5015961) is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one is COc1ccc(N2CCN(C(=O)Cn3c(C)cc4ccccc4c3=O)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one?
The InChIKey is IZUMAZGILQYFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-17-15-18-5-3-4-6-21(18)23(28)26(17)16-22(27)25-13-11-24(12-14-25)19-7-9-20(29-2)10-8-19/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one?
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one has a molecular weight of 391.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one is sourced from PubChem (CID 5015961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).