1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid

C25H30N4O4 — CID 134084748

IUPAC1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid
SMILESCCCCN1C(=O)CN(C(=O)CN2CCN(c3ccccc3)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C25H30N4O4/c1-2-3-11-28-21-10-9-19(25(32)33)16-22(21)29(18-24(28)31)23(30)17-26-12-14-27(15-13-26)20-7-5-4-6-8-20/h4-10,16H,2-3,11-15,17-18H2,1H3,(H,32,33)
InChIKeyLBRKBVVVMXGXII-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.69
Rot. Bonds7

About 1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid

1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid (PubChem CID 134084748) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid
PubChem CID134084748
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid
SMILESCCCCN1C(=O)CN(C(=O)CN2CCN(c3ccccc3)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C25H30N4O4/c1-2-3-11-28-21-10-9-19(25(32)33)16-22(21)29(18-24(28)31)23(30)17-26-12-14-27(15-13-26)20-7-5-4-6-8-20/h4-10,16H,2-3,11-15,17-18H2,1H3,(H,32,33)
InChIKeyLBRKBVVVMXGXII-UHFFFAOYSA-N
XLogP2.69
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid
CID 134084745
1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084752
1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084760
1-methyl-2-oxo-4-(2-piperidin-1-ylacetyl)-3H-quinoxaline-6-carboxylic acid
CID 10813220
1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084866
2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084897
1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084744
1-(2-methoxyethyl)-4-[2-(2-methoxyethylamino)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084825
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
1-butyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-3,4-dihydroquinoline-7-carboxylic acid;hydrochloride
CID 25142636
1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711273

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid (CID 134084748) is 1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid is CCCCN1C(=O)CN(C(=O)CN2CCN(c3ccccc3)CC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid?
The InChIKey is LBRKBVVVMXGXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-2-3-11-28-21-10-9-19(25(32)33)16-22(21)29(18-24(28)31)23(30)17-26-12-14-27(15-13-26)20-7-5-4-6-8-20/h4-10,16H,2-3,11-15,17-18H2,1H3,(H,32,33).
What are the key properties of 1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid?
1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid has a molecular weight of 450.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 134084748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).