2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone

C25H33N3O — CID 3761008

IUPAC2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2c3ccccc3C(C)(c3ccccc3)CC2(C)C)CC1
InChIInChI=1S/C25H33N3O/c1-24(2)19-25(3,20-10-6-5-7-11-20)21-12-8-9-13-22(21)28(24)23(29)18-27-16-14-26(4)15-17-27/h5-13H,14-19H2,1-4H3
InChIKeyABWVZIKPCCNRGU-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.76
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone

2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone (PubChem CID 3761008) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
PubChem CID3761008
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2c3ccccc3C(C)(c3ccccc3)CC2(C)C)CC1
InChIInChI=1S/C25H33N3O/c1-24(2)19-25(3,20-10-6-5-7-11-20)21-12-8-9-13-22(21)28(24)23(29)18-27-16-14-26(4)15-17-27/h5-13H,14-19H2,1-4H3
InChIKeyABWVZIKPCCNRGU-UHFFFAOYSA-N
XLogP3.76
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone (CID 3761008) is 2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone is CN1CCN(CC(=O)N2c3ccccc3C(C)(c3ccccc3)CC2(C)C)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
The InChIKey is ABWVZIKPCCNRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-24(2)19-25(3,20-10-6-5-7-11-20)21-12-8-9-13-22(21)28(24)23(29)18-27-16-14-26(4)15-17-27/h5-13H,14-19H2,1-4H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone has a molecular weight of 391.56 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone is sourced from PubChem (CID 3761008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).