6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid

C28H32N4O3 — CID 50784104

IUPAC6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid
SMILESCc1cccc(C(=O)Nc2ccc3nc(N4CCC(N5CCCCC5)CC4)cc(C(=O)O)c3c2)c1
InChIInChI=1S/C28H32N4O3/c1-19-6-5-7-20(16-19)27(33)29-21-8-9-25-23(17-21)24(28(34)35)18-26(30-25)32-14-10-22(11-15-32)31-12-3-2-4-13-31/h5-9,16-18,22H,2-4,10-15H2,1H3,(H,29,33)(H,34,35)
InChIKeyHYYLFZBUCAQAFP-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.95
Rot. Bonds5

About 6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid

6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid (PubChem CID 50784104) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid
PubChem CID50784104
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid
SMILESCc1cccc(C(=O)Nc2ccc3nc(N4CCC(N5CCCCC5)CC4)cc(C(=O)O)c3c2)c1
InChIInChI=1S/C28H32N4O3/c1-19-6-5-7-20(16-19)27(33)29-21-8-9-25-23(17-21)24(28(34)35)18-26(30-25)32-14-10-22(11-15-32)31-12-3-2-4-13-31/h5-9,16-18,22H,2-4,10-15H2,1H3,(H,29,33)(H,34,35)
InChIKeyHYYLFZBUCAQAFP-UHFFFAOYSA-N
XLogP4.95
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146058152
6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326933
N-(3-methylphenyl)-2-piperidin-1-ylquinoline-4-carboxamide
CID 745042
6-[(4-fluorobenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784025
6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058146
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 50783032
6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870043
6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 46326914
6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870024
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144
6-benzamido-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783996
6-[(4-methoxybenzoyl)amino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784035

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid?
The IUPAC name of 6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid (CID 50784104) is 6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid is Cc1cccc(C(=O)Nc2ccc3nc(N4CCC(N5CCCCC5)CC4)cc(C(=O)O)c3c2)c1.
What is the InChIKey of 6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid?
The InChIKey is HYYLFZBUCAQAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-19-6-5-7-20(16-19)27(33)29-21-8-9-25-23(17-21)24(28(34)35)18-26(30-25)32-14-10-22(11-15-32)31-12-3-2-4-13-31/h5-9,16-18,22H,2-4,10-15H2,1H3,(H,29,33)(H,34,35).
What are the key properties of 6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid?
6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid has a molecular weight of 472.59 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 50784104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).