methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate

C23H25N3O2 — CID 23854503

IUPACmethyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
InChIInChI=1S/C23H25N3O2/c1-16-14-22(20-15-17(23(27)28-2)6-11-21(20)24-16)25-18-7-9-19(10-8-18)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,25)
InChIKeyBRRUDBNVEKELRA-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.06
Rot. Bonds4

About methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate

methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate (PubChem CID 23854503) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate
PubChem CID23854503
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Namemethyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
InChIInChI=1S/C23H25N3O2/c1-16-14-22(20-15-17(23(27)28-2)6-11-21(20)24-16)25-18-7-9-19(10-8-18)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,25)
InChIKeyBRRUDBNVEKELRA-UHFFFAOYSA-N
XLogP5.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-6-carboxylic acid
CID 7138021
methyl 4-anilino-2-methylquinoline-6-carboxylate
CID 730938
3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid
CID 730953
methyl 4-(3,4-dimethylanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2790970
methyl 4-[(6-chloro-2-methylquinolin-4-yl)amino]benzoate
CID 696493
methyl 4-(3-methoxyanilino)-2-methylquinoline-6-carboxylate
CID 730949
4-[(6-hydroxy-2-methylquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 16876467
methyl 4-(4-chloro-2-methylanilino)-2-methylquinoline-6-carboxylate
CID 730958
methyl 3-[(2,6-dimethylquinolin-4-yl)amino]benzoate;hydrochloride
CID 2789796
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334
ethyl 4-(4-chloroanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2919127
2-methyl-4-piperidin-1-ylquinoline-6-carboxylic acid
CID 7137984

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate?
The IUPAC name of methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate (CID 23854503) is methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate?
The canonical SMILES for methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate is COC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1.
What is the InChIKey of methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate?
The InChIKey is BRRUDBNVEKELRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-16-14-22(20-15-17(23(27)28-2)6-11-21(20)24-16)25-18-7-9-19(10-8-18)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate?
methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate is sourced from PubChem (CID 23854503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).