2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C22H25BrN4O7 — CID 169406212

IUPAC2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)CC1
InChIInChI=1S/C22H25BrN4O7/c1-22(2,3)34-21(33)27-8-6-26(7-9-27)13-5-4-11(23)10-12(13)14-15(19(29)30)17(24)25-18(28)16(14)20(31)32/h4-5,10H,6-9H2,1-3H3,(H,29,30)(H,31,32)(H3,24,25,28)
InChIKeySBMMYIGVMWAQID-UHFFFAOYSA-N
MW537.37 g/mol
LogP2.84
Rot. Bonds4

About 2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406212) has the molecular formula C22H25BrN4O7 and a molecular weight of 537.37 g/mol. Its IUPAC name is 2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406212
Molecular FormulaC22H25BrN4O7
Molecular Weight537.37 g/mol
Exact Mass536.09
IUPAC Name2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)CC1
InChIInChI=1S/C22H25BrN4O7/c1-22(2,3)34-21(33)27-8-6-26(7-9-27)13-5-4-11(23)10-12(13)14-15(19(29)30)17(24)25-18(28)16(14)20(31)32/h4-5,10H,6-9H2,1-3H3,(H,29,30)(H,31,32)(H3,24,25,28)
InChIKeySBMMYIGVMWAQID-UHFFFAOYSA-N
XLogP2.84
TPSA166.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.37
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate
CID 175066226
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 171661938
tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168517850
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406212) is 2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)CC1.
What is the InChIKey of 2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is SBMMYIGVMWAQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O7/c1-22(2,3)34-21(33)27-8-6-26(7-9-27)13-5-4-11(23)10-12(13)14-15(19(29)30)17(24)25-18(28)16(14)20(31)32/h4-5,10H,6-9H2,1-3H3,(H,29,30)(H,31,32)(H3,24,25,28).
What are the key properties of 2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 537.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).