6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid

C25H26ClN5O4 — CID 50784084

IUPAC6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCN(C)C(=O)CN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4ccccc4Cl)ccc3n2)CC1
InChIInChI=1S/C25H26ClN5O4/c1-29(2)23(32)15-30-9-11-31(12-10-30)22-14-19(25(34)35)18-13-16(7-8-21(18)28-22)27-24(33)17-5-3-4-6-20(17)26/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,33)(H,34,35)
InChIKeyVYCXEVURIAPHLR-UHFFFAOYSA-N
MW495.97 g/mol
LogP3.05
Rot. Bonds6

About 6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid

6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 50784084) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is 6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID50784084
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC Name6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCN(C)C(=O)CN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4ccccc4Cl)ccc3n2)CC1
InChIInChI=1S/C25H26ClN5O4/c1-29(2)23(32)15-30-9-11-31(12-10-30)22-14-19(25(34)35)18-13-16(7-8-21(18)28-22)27-24(33)17-5-3-4-6-20(17)26/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,33)(H,34,35)
InChIKeyVYCXEVURIAPHLR-UHFFFAOYSA-N
XLogP3.05
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-Chloranyl-4-Phenyl-2-Piperidin-1-Yl-Quinoline-3-Carboxylic Acid
CID 71556223
3-(4-Acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991573
3-(4-(3-Chlorophenyl)piperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991941
3-(4-(4-Chlorophenyl)piperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50992021
3-(4-(3-Chlorophenyl)piperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50992022
3-(4-(4-Chlorophenyl)piperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50992205
5-(3-chloroanilino)-3-oxo-4H-pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664128
US10781185, Example 103
CID 67042342
2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide
CID 46505207
6-Amino-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 50806111
6-Amino-2-(3-ethoxycarbonylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 53299135
2-Chloro-N-(2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl)benzamide
CID 46364135

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid (CID 50784084) is 6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid is CN(C)C(=O)CN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4ccccc4Cl)ccc3n2)CC1.
What is the InChIKey of 6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is VYCXEVURIAPHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-29(2)23(32)15-30-9-11-31(12-10-30)22-14-19(25(34)35)18-13-16(7-8-21(18)28-22)27-24(33)17-5-3-4-6-20(17)26/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,33)(H,34,35).
What are the key properties of 6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid?
6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 495.97 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 50784084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).