N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide

C24H20ClN3O4 — CID 2896669

IUPACN-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(NC(=O)c2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1OC
InChIInChI=1S/C24H20ClN3O4/c1-31-19-8-7-14(11-20(19)32-2)21(28-24(30)15-5-3-9-26-13-15)17-12-18(25)16-6-4-10-27-22(16)23(17)29/h3-13,21,29H,1-2H3,(H,28,30)
InChIKeyJVQDKPGGCMHFRG-UHFFFAOYSA-N
MW449.89 g/mol
LogP4.53
Rot. Bonds6

About N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide

N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 2896669) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide
PubChem CID2896669
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(NC(=O)c2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1OC
InChIInChI=1S/C24H20ClN3O4/c1-31-19-8-7-14(11-20(19)32-2)21(28-24(30)15-5-3-9-26-13-15)17-12-18(25)16-6-4-10-27-22(16)23(17)29/h3-13,21,29H,1-2H3,(H,28,30)
InChIKeyJVQDKPGGCMHFRG-UHFFFAOYSA-N
XLogP4.53
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.53
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 N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide (CID 2896669) is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide is COc1ccc(C(NC(=O)c2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1OC.
What is the InChIKey of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is JVQDKPGGCMHFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-31-19-8-7-14(11-20(19)32-2)21(28-24(30)15-5-3-9-26-13-15)17-12-18(25)16-6-4-10-27-22(16)23(17)29/h3-13,21,29H,1-2H3,(H,28,30).
What are the key properties of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide?
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 449.89 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 2896669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).