6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid

C25H22N2O5 — CID 5280297

IUPAC6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C25H22N2O5/c1-16-15-26(23(29)17-5-3-2-4-6-17)11-12-27(16)24(30)22(28)20-9-7-19-14-21(25(31)32)10-8-18(19)13-20/h2-10,13-14,16H,11-12,15H2,1H3,(H,31,32)/t16-/m1/s1
InChIKeyVYRGMVJFHFEZPS-MRXNPFEDSA-N
MW430.46 g/mol
LogP3.09
Rot. Bonds4

About 6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid

6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid (PubChem CID 5280297) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid
PubChem CID5280297
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C25H22N2O5/c1-16-15-26(23(29)17-5-3-2-4-6-17)11-12-27(16)24(30)22(28)20-9-7-19-14-21(25(31)32)10-8-18(19)13-20/h2-10,13-14,16H,11-12,15H2,1H3,(H,31,32)/t16-/m1/s1
InChIKeyVYRGMVJFHFEZPS-MRXNPFEDSA-N
XLogP3.09
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid (CID 5280297) is 6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid?
The InChIKey is VYRGMVJFHFEZPS-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-16-15-26(23(29)17-5-3-2-4-6-17)11-12-27(16)24(30)22(28)20-9-7-19-14-21(25(31)32)10-8-18(19)13-20/h2-10,13-14,16H,11-12,15H2,1H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid?
6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 5280297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).