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

C22H29N3O6 — CID 134084752

IUPAC1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
SMILESCCCCN1C(=O)CN(C(=O)CN2CCC(C(=O)OC)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C22H29N3O6/c1-3-4-9-24-17-6-5-16(21(28)29)12-18(17)25(14-20(24)27)19(26)13-23-10-7-15(8-11-23)22(30)31-2/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3,(H,28,29)
InChIKeyXSORGSCIIMUKJX-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.75
Rot. Bonds7

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

1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid (PubChem CID 134084752) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
PubChem CID134084752
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
SMILESCCCCN1C(=O)CN(C(=O)CN2CCC(C(=O)OC)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C22H29N3O6/c1-3-4-9-24-17-6-5-16(21(28)29)12-18(17)25(14-20(24)27)19(26)13-23-10-7-15(8-11-23)22(30)31-2/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3,(H,28,29)
InChIKeyXSORGSCIIMUKJX-UHFFFAOYSA-N
XLogP1.75
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid
CID 134084745
1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084748
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
1-(2-methoxyethyl)-4-[2-(2-methoxyethylamino)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084825
1-(2-methoxyethyl)-2-oxo-4-[2-(oxolan-2-ylmethylamino)acetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084827
methyl 1-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidine-4-carboxylate
CID 86913398
2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084897
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8742080
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid
CID 134084811

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid (CID 134084752) is 1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid is CCCCN1C(=O)CN(C(=O)CN2CCC(C(=O)OC)CC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
The InChIKey is XSORGSCIIMUKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-3-4-9-24-17-6-5-16(21(28)29)12-18(17)25(14-20(24)27)19(26)13-23-10-7-15(8-11-23)22(30)31-2/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3,(H,28,29).
What are the key properties of 1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 134084752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).