methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate

C21H23N3O4 — CID 126529932

IUPACmethyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(CCCCNc2ccnc3c(OC)cccc23)ccc1O
InChIInChI=1S/C21H23N3O4/c1-27-18-8-5-7-15-16(11-13-23-19(15)18)22-12-4-3-6-14-9-10-17(25)20(24-14)21(26)28-2/h5,7-11,13,25H,3-4,6,12H2,1-2H3,(H,22,23)
InChIKeyKMSRUNAAWFOKDH-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.57
Rot. Bonds8

About methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate

methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate (PubChem CID 126529932) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate
PubChem CID126529932
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(CCCCNc2ccnc3c(OC)cccc23)ccc1O
InChIInChI=1S/C21H23N3O4/c1-27-18-8-5-7-15-16(11-13-23-19(15)18)22-12-4-3-6-14-9-10-17(25)20(24-14)21(26)28-2/h5,7-11,13,25H,3-4,6,12H2,1-2H3,(H,22,23)
InChIKeyKMSRUNAAWFOKDH-UHFFFAOYSA-N
XLogP3.57
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate (CID 126529932) is methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate is COC(=O)c1nc(CCCCNc2ccnc3c(OC)cccc23)ccc1O.
What is the InChIKey of methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate?
The InChIKey is KMSRUNAAWFOKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-18-8-5-7-15-16(11-13-23-19(15)18)22-12-4-3-6-14-9-10-17(25)20(24-14)21(26)28-2/h5,7-11,13,25H,3-4,6,12H2,1-2H3,(H,22,23).
What are the key properties of methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate?
methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-6-[4-[(8-methoxyquinolin-4-yl)amino]butyl]pyridine-2-carboxylate is sourced from PubChem (CID 126529932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).