2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid

C25H28ClN3O3 — CID 54577611

IUPAC2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid
SMILESCC(=O)NCCCCCCNCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C25H28ClN3O3/c1-17(30)28-14-8-3-2-7-13-27-16-22-24(25(31)32)23(18-9-5-4-6-10-18)20-15-19(26)11-12-21(20)29-22/h4-6,9-12,15,27H,2-3,7-8,13-14,16H2,1H3,(H,28,30)(H,31,32)
InChIKeyMRHNDFVAKBYOTR-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.04
Rot. Bonds11

About 2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid

2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid (PubChem CID 54577611) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid
PubChem CID54577611
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid
SMILESCC(=O)NCCCCCCNCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C25H28ClN3O3/c1-17(30)28-14-8-3-2-7-13-27-16-22-24(25(31)32)23(18-9-5-4-6-10-18)20-15-19(26)11-12-21(20)29-22/h4-6,9-12,15,27H,2-3,7-8,13-14,16H2,1H3,(H,28,30)(H,31,32)
InChIKeyMRHNDFVAKBYOTR-UHFFFAOYSA-N
XLogP5.04
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798
6-Chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid
CID 71556166
6-Chloranyl-4-Phenyl-2-Piperidin-1-Yl-Quinoline-3-Carboxylic Acid
CID 71556223
Ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
2-(3-Chlorophenyl)-3-methylquinoline-4-carboxylic acid
CID 874719
5-chloro-3-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1H-indole-2-carboxylic acid
CID 3237041
5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 3237624
3-[5-(1-Adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid
CID 11503827
3-[[[(1R)-1-(3-chlorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288092
6-Chloro-2-dimethylamino-4-(3-isopropyl-phenyl)-quinoline-3-carboxylic acid
CID 71556887
US10189788, Example 59
CID 118948280
6-Chloro-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 1133093

Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid?
The IUPAC name of 2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid (CID 54577611) is 2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid is CC(=O)NCCCCCCNCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid?
The InChIKey is MRHNDFVAKBYOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-17(30)28-14-8-3-2-7-13-27-16-22-24(25(31)32)23(18-9-5-4-6-10-18)20-15-19(26)11-12-21(20)29-22/h4-6,9-12,15,27H,2-3,7-8,13-14,16H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid?
2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid has a molecular weight of 453.97 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-acetamidohexylamino)methyl]-6-chloro-4-phenylquinoline-3-carboxylic acid is sourced from PubChem (CID 54577611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).