methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate

C24H21N3O3 — CID 2895087

IUPACmethyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1
InChIInChI=1S/C24H21N3O3/c1-15-6-7-17-12-13-19(23(28)22(17)26-15)21(27-20-5-3-4-14-25-20)16-8-10-18(11-9-16)24(29)30-2/h3-14,21,28H,1-2H3,(H,25,27)
InChIKeyHTEJFRYLADFIPX-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.63
Rot. Bonds5

About methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate

methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate (PubChem CID 2895087) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate
PubChem CID2895087
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Namemethyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1
InChIInChI=1S/C24H21N3O3/c1-15-6-7-17-12-13-19(23(28)22(17)26-15)21(27-20-5-3-4-14-25-20)16-8-10-18(11-9-16)24(29)30-2/h3-14,21,28H,1-2H3,(H,25,27)
InChIKeyHTEJFRYLADFIPX-UHFFFAOYSA-N
XLogP4.63
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate (CID 2895087) is methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate is COC(=O)c1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1.
What is the InChIKey of methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate?
The InChIKey is HTEJFRYLADFIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-15-6-7-17-12-13-19(23(28)22(17)26-15)21(27-20-5-3-4-14-25-20)16-8-10-18(11-9-16)24(29)30-2/h3-14,21,28H,1-2H3,(H,25,27).
What are the key properties of methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate?
methyl 4-[(8-hydroxy-2-methylquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate has a molecular weight of 399.45 g/mol, XLogP of 4.63, 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)-(pyridin-2-ylamino)methyl]benzoate is sourced from PubChem (CID 2895087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).