6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid

C26H35N5O4 — CID 50784209

IUPAC6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCCC4)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C26H35N5O4/c1-26(2,3)25(35)27-18-7-8-21-19(15-18)20(24(33)34)16-22(28-21)30-13-11-29(12-14-30)17-23(32)31-9-5-4-6-10-31/h7-8,15-16H,4-6,9-14,17H2,1-3H3,(H,27,35)(H,33,34)
InChIKeyLRWMHFIXKLBEHY-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.05
Rot. Bonds5

About 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid

6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 50784209) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID50784209
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Name6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCCC4)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C26H35N5O4/c1-26(2,3)25(35)27-18-7-8-21-19(15-18)20(24(33)34)16-22(28-21)30-13-11-29(12-14-30)17-23(32)31-9-5-4-6-10-31/h7-8,15-16H,4-6,9-14,17H2,1-3H3,(H,27,35)(H,33,34)
InChIKeyLRWMHFIXKLBEHY-UHFFFAOYSA-N
XLogP3.05
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784210
6-acetamido-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784138
6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326993
6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784091
6-(cyclobutanecarbonylamino)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784166
6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784084
2-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55448995
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784030
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid
CID 50783972
6-(cyclopentanecarbonylamino)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783577
6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327001
1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154829879

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid (CID 50784209) is 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid is CC(C)(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCCC4)CC3)cc(C(=O)O)c2c1.
What is the InChIKey of 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is LRWMHFIXKLBEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-26(2,3)25(35)27-18-7-8-21-19(15-18)20(24(33)34)16-22(28-21)30-13-11-29(12-14-30)17-23(32)31-9-5-4-6-10-31/h7-8,15-16H,4-6,9-14,17H2,1-3H3,(H,27,35)(H,33,34).
What are the key properties of 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 481.60 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 50784209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).