6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione

C19H27N3O2 — CID 155365723

IUPAC6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)NC(=O)c2ccc(N3CCN(C(C)(C)C)CC3)cc21
InChIInChI=1S/C19H27N3O2/c1-18(2,3)22-10-8-21(9-11-22)13-6-7-14-15(12-13)19(4,5)17(24)20-16(14)23/h6-7,12H,8-11H2,1-5H3,(H,20,23,24)
InChIKeyCLGXZYCAGWRATL-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.15
Rot. Bonds1

About 6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione

6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 155365723) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione
PubChem CID155365723
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)NC(=O)c2ccc(N3CCN(C(C)(C)C)CC3)cc21
InChIInChI=1S/C19H27N3O2/c1-18(2,3)22-10-8-21(9-11-22)13-6-7-14-15(12-13)19(4,5)17(24)20-16(14)23/h6-7,12H,8-11H2,1-5H3,(H,20,23,24)
InChIKeyCLGXZYCAGWRATL-UHFFFAOYSA-N
XLogP2.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione?
The IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione (CID 155365723) is 6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione.
What is the SMILES notation for 6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione?
The canonical SMILES for 6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione is CC1(C)C(=O)NC(=O)c2ccc(N3CCN(C(C)(C)C)CC3)cc21.
What is the InChIKey of 6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione?
The InChIKey is CLGXZYCAGWRATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-18(2,3)22-10-8-21(9-11-22)13-6-7-14-15(12-13)19(4,5)17(24)20-16(14)23/h6-7,12H,8-11H2,1-5H3,(H,20,23,24).
What are the key properties of 6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione?
6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 329.44 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 155365723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).