6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid

C27H26N6O3 — CID 46326914

IUPAC6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc3nc(N4CCCN(c5ncccn5)CC4)cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C27H26N6O3/c1-18-4-6-19(7-5-18)25(34)30-20-8-9-23-21(16-20)22(26(35)36)17-24(31-23)32-12-3-13-33(15-14-32)27-28-10-2-11-29-27/h2,4-11,16-17H,3,12-15H2,1H3,(H,30,34)(H,35,36)
InChIKeyVLJQXPUQZUWBLF-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.00
Rot. Bonds5

About 6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid

6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid (PubChem CID 46326914) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
PubChem CID46326914
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc3nc(N4CCCN(c5ncccn5)CC4)cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C27H26N6O3/c1-18-4-6-19(7-5-18)25(34)30-20-8-9-23-21(16-20)22(26(35)36)17-24(31-23)32-12-3-13-33(15-14-32)27-28-10-2-11-29-27/h2,4-11,16-17H,3,12-15H2,1H3,(H,30,34)(H,35,36)
InChIKeyVLJQXPUQZUWBLF-UHFFFAOYSA-N
XLogP4.00
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326933
4-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide
CID 6265762
6-[(4-fluorobenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784025
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 50783032
6-[(4-methoxybenzoyl)amino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784035
4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112984675
5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363067
6-benzamido-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783996
6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146058152
2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide
CID 3236794
2-methyl-N-(4-methylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109373247
6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 50784104

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid?
The IUPAC name of 6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid (CID 46326914) is 6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid is Cc1ccc(C(=O)Nc2ccc3nc(N4CCCN(c5ncccn5)CC4)cc(C(=O)O)c3c2)cc1.
What is the InChIKey of 6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid?
The InChIKey is VLJQXPUQZUWBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-18-4-6-19(7-5-18)25(34)30-20-8-9-23-21(16-20)22(26(35)36)17-24(31-23)32-12-3-13-33(15-14-32)27-28-10-2-11-29-27/h2,4-11,16-17H,3,12-15H2,1H3,(H,30,34)(H,35,36).
What are the key properties of 6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid?
6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid has a molecular weight of 482.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 46326914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).