methyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate

C25H24N4O3 — CID 163883125

IUPACmethyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NCCNc2c[nH]c3c(-c4ccc(C)cc4)cccc3c2=O)nc1
InChIInChI=1S/C25H24N4O3/c1-16-6-8-17(9-7-16)19-4-3-5-20-23(19)29-15-21(24(20)30)26-12-13-27-22-11-10-18(14-28-22)25(31)32-2/h3-11,14-15,26H,12-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyPUZZBKRZHAPTBM-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.21
Rot. Bonds7

About methyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate

methyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate (PubChem CID 163883125) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate
PubChem CID163883125
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Namemethyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NCCNc2c[nH]c3c(-c4ccc(C)cc4)cccc3c2=O)nc1
InChIInChI=1S/C25H24N4O3/c1-16-6-8-17(9-7-16)19-4-3-5-20-23(19)29-15-21(24(20)30)26-12-13-27-22-11-10-18(14-28-22)25(31)32-2/h3-11,14-15,26H,12-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyPUZZBKRZHAPTBM-UHFFFAOYSA-N
XLogP4.21
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate (CID 163883125) is methyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate is COC(=O)c1ccc(NCCNc2c[nH]c3c(-c4ccc(C)cc4)cccc3c2=O)nc1.
What is the InChIKey of methyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate?
The InChIKey is PUZZBKRZHAPTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-16-6-8-17(9-7-16)19-4-3-5-20-23(19)29-15-21(24(20)30)26-12-13-27-22-11-10-18(14-28-22)25(31)32-2/h3-11,14-15,26H,12-13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of methyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate?
methyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[[8-(4-methylphenyl)-4-oxo-1H-quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate is sourced from PubChem (CID 163883125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).