1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione

C24H21BrN2O3 — CID 155534289

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C24H21BrN2O3/c1-16-15-26(23(29)17-5-3-2-4-6-17)11-12-27(16)24(30)22(28)20-8-7-19-14-21(25)10-9-18(19)13-20/h2-10,13-14,16H,11-12,15H2,1H3/t16-/m1/s1
InChIKeyONDZZPAOASFVDT-MRXNPFEDSA-N
MW465.35 g/mol
LogP4.16
Rot. Bonds3

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione (PubChem CID 155534289) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione
PubChem CID155534289
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C24H21BrN2O3/c1-16-15-26(23(29)17-5-3-2-4-6-17)11-12-27(16)24(30)22(28)20-8-7-19-14-21(25)10-9-18(19)13-20/h2-10,13-14,16H,11-12,15H2,1H3/t16-/m1/s1
InChIKeyONDZZPAOASFVDT-MRXNPFEDSA-N
XLogP4.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione (CID 155534289) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione?
The InChIKey is ONDZZPAOASFVDT-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c1-16-15-26(23(29)17-5-3-2-4-6-17)11-12-27(16)24(30)22(28)20-8-7-19-14-21(25)10-9-18(19)13-20/h2-10,13-14,16H,11-12,15H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione has a molecular weight of 465.35 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione is sourced from PubChem (CID 155534289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).