1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione

C25H25ClN4O2 — CID 46378036

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1Cc2cccn2-c2ccccc21)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H25ClN4O2/c26-19-7-9-20(10-8-19)27-14-16-28(17-15-27)24(31)11-12-25(32)30-18-21-4-3-13-29(21)22-5-1-2-6-23(22)30/h1-10,13H,11-12,14-18H2
InChIKeyNERHYTYNLYCCJT-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.11
Rot. Bonds4

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione

1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione (PubChem CID 46378036) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione
PubChem CID46378036
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1Cc2cccn2-c2ccccc21)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H25ClN4O2/c26-19-7-9-20(10-8-19)27-14-16-28(17-15-27)24(31)11-12-25(32)30-18-21-4-3-13-29(21)22-5-1-2-6-23(22)30/h1-10,13H,11-12,14-18H2
InChIKeyNERHYTYNLYCCJT-UHFFFAOYSA-N
XLogP4.11
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 757895
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 90253989
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
1,2-bis[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 122195196
3-(2,4-dichlorophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 68791115
4-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 28933889
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione (CID 46378036) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione is O=C(CCC(=O)N1Cc2cccn2-c2ccccc21)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione?
The InChIKey is NERHYTYNLYCCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c26-19-7-9-20(10-8-19)27-14-16-28(17-15-27)24(31)11-12-25(32)30-18-21-4-3-13-29(21)22-5-1-2-6-23(22)30/h1-10,13H,11-12,14-18H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione?
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione has a molecular weight of 448.95 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-4-(4H-pyrrolo[1,2-a]quinoxalin-5-yl)butane-1,4-dione is sourced from PubChem (CID 46378036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).