1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione

C28H26Br2N4O3 — CID 21109757

IUPAC1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESNc1c(Br)cc(C(=O)CCC(=O)N2CCC(n3cc(-c4ccc5ccccc5c4)[nH]c3=O)CC2)cc1Br
InChIInChI=1S/C28H26Br2N4O3/c29-22-14-20(15-23(30)27(22)31)25(35)7-8-26(36)33-11-9-21(10-12-33)34-16-24(32-28(34)37)19-6-5-17-3-1-2-4-18(17)13-19/h1-6,13-16,21H,7-12,31H2,(H,32,37)
InChIKeyGRJCDLQFYOJESK-UHFFFAOYSA-N
MW626.35 g/mol
LogP5.93
Rot. Bonds6

About 1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione

1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 21109757) has the molecular formula C28H26Br2N4O3 and a molecular weight of 626.35 g/mol. Its IUPAC name is 1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID21109757
Molecular FormulaC28H26Br2N4O3
Molecular Weight626.35 g/mol
Exact Mass624.04
IUPAC Name1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESNc1c(Br)cc(C(=O)CCC(=O)N2CCC(n3cc(-c4ccc5ccccc5c4)[nH]c3=O)CC2)cc1Br
InChIInChI=1S/C28H26Br2N4O3/c29-22-14-20(15-23(30)27(22)31)25(35)7-8-26(36)33-11-9-21(10-12-33)34-16-24(32-28(34)37)19-6-5-17-3-1-2-4-18(17)13-19/h1-6,13-16,21H,7-12,31H2,(H,32,37)
InChIKeyGRJCDLQFYOJESK-UHFFFAOYSA-N
XLogP5.93
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.35
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione (CID 21109757) is 1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione is Nc1c(Br)cc(C(=O)CCC(=O)N2CCC(n3cc(-c4ccc5ccccc5c4)[nH]c3=O)CC2)cc1Br.
What is the InChIKey of 1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is GRJCDLQFYOJESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Br2N4O3/c29-22-14-20(15-23(30)27(22)31)25(35)7-8-26(36)33-11-9-21(10-12-33)34-16-24(32-28(34)37)19-6-5-17-3-1-2-4-18(17)13-19/h1-6,13-16,21H,7-12,31H2,(H,32,37).
What are the key properties of 1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione?
1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 626.35 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 21109757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).