methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate

C25H23N3O3 — CID 22331342

IUPACmethyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1
InChIInChI=1S/C25H23N3O3/c1-15-12-13-26-21(14-15)28-22(17-6-8-19(9-7-17)25(30)31-3)20-11-10-18-5-4-16(2)27-23(18)24(20)29/h4-14,22,29H,1-3H3,(H,26,28)
InChIKeyZWLRRNAXOHKYIG-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.94
Rot. Bonds5

About methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate

methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate (PubChem CID 22331342) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate
PubChem CID22331342
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Namemethyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1
InChIInChI=1S/C25H23N3O3/c1-15-12-13-26-21(14-15)28-22(17-6-8-19(9-7-17)25(30)31-3)20-11-10-18-5-4-16(2)27-23(18)24(20)29/h4-14,22,29H,1-3H3,(H,26,28)
InChIKeyZWLRRNAXOHKYIG-UHFFFAOYSA-N
XLogP4.94
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

CID 2895830
CID 2895830
CID 95307
CID 95307
CID 219564
CID 219564
CID 2923731
CID 2923731
CID 3478212
CID 3478212
CID 3651915
CID 3651915
CID 4999481
CID 4999481
CID 2907152
CID 2907152
CID 630034
CID 630034
CID 2871881
CID 2871881
CID 2871966
CID 2871966
CID 3056877
CID 3056877

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate (CID 22331342) is methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate is COC(=O)c1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1.
What is the InChIKey of methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate?
The InChIKey is ZWLRRNAXOHKYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-15-12-13-26-21(14-15)28-22(17-6-8-19(9-7-17)25(30)31-3)20-11-10-18-5-4-16(2)27-23(18)24(20)29/h4-14,22,29H,1-3H3,(H,26,28).
What are the key properties of methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate?
methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate has a molecular weight of 413.48 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-[(4-methyl-2-pyridinyl)amino]methyl]benzoate is sourced from PubChem (CID 22331342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).