N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide

C26H30N4O3 — CID 3236592

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide
SMILESCc1cccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1C
InChIInChI=1S/C26H30N4O3/c1-19-6-5-9-23(20(19)2)28-14-16-29(17-15-28)25(32)10-12-27-24(31)18-30-13-11-21-7-3-4-8-22(21)26(30)33/h3-9,11,13H,10,12,14-18H2,1-2H3,(H,27,31)
InChIKeyZWOLUVDFGHDXLY-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.47
Rot. Bonds6

About N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide (PubChem CID 3236592) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide
PubChem CID3236592
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide
SMILESCc1cccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1C
InChIInChI=1S/C26H30N4O3/c1-19-6-5-9-23(20(19)2)28-14-16-29(17-15-28)25(32)10-12-27-24(31)18-30-13-11-21-7-3-4-8-22(21)26(30)33/h3-9,11,13H,10,12,14-18H2,1-2H3,(H,27,31)
InChIKeyZWOLUVDFGHDXLY-UHFFFAOYSA-N
XLogP2.47
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide (CID 3236592) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide is Cc1cccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1C.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
The InChIKey is ZWOLUVDFGHDXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-19-6-5-9-23(20(19)2)28-14-16-29(17-15-28)25(32)10-12-27-24(31)18-30-13-11-21-7-3-4-8-22(21)26(30)33/h3-9,11,13H,10,12,14-18H2,1-2H3,(H,27,31).
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide has a molecular weight of 446.55 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide is sourced from PubChem (CID 3236592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).