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

C25H26FN5O4 — CID 50784045

IUPAC2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid
SMILESCN(C)C(=O)CN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4ccc(F)cc4)ccc3n2)CC1
InChIInChI=1S/C25H26FN5O4/c1-29(2)23(32)15-30-9-11-31(12-10-30)22-14-20(25(34)35)19-13-18(7-8-21(19)28-22)27-24(33)16-3-5-17(26)6-4-16/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,33)(H,34,35)
InChIKeyACLMOFVTCJIPFN-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.53
Rot. Bonds6

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

2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid (PubChem CID 50784045) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid
PubChem CID50784045
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid
SMILESCN(C)C(=O)CN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4ccc(F)cc4)ccc3n2)CC1
InChIInChI=1S/C25H26FN5O4/c1-29(2)23(32)15-30-9-11-31(12-10-30)22-14-20(25(34)35)19-13-18(7-8-21(19)28-22)27-24(33)16-3-5-17(26)6-4-16/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,33)(H,34,35)
InChIKeyACLMOFVTCJIPFN-UHFFFAOYSA-N
XLogP2.53
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784084
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784030
6-[(4-fluorobenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784025
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144
6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326941
6-[(4-methoxybenzoyl)amino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784035
6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326933
6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146058152
6-acetamido-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784138
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 46364144
6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 46326914
6-benzamido-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783996

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid (CID 50784045) is 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid is CN(C)C(=O)CN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4ccc(F)cc4)ccc3n2)CC1.
What is the InChIKey of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid?
The InChIKey is ACLMOFVTCJIPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-29(2)23(32)15-30-9-11-31(12-10-30)22-14-20(25(34)35)19-13-18(7-8-21(19)28-22)27-24(33)16-3-5-17(26)6-4-16/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,33)(H,34,35).
What are the key properties of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid?
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid has a molecular weight of 479.51 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid is sourced from PubChem (CID 50784045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).