ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate

C24H20ClN3O3 — CID 174319482

IUPACethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1
InChIInChI=1S/C24H20ClN3O3/c1-2-31-24(30)16-10-8-15(9-11-16)21(28-20-7-3-4-12-26-20)18-14-19(25)17-6-5-13-27-22(17)23(18)29/h3-14,21,29H,2H2,1H3,(H,26,28)
InChIKeyVOFLQKYDSNSBET-UHFFFAOYSA-N
MW433.90 g/mol
LogP5.37
Rot. Bonds6

About ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate

ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate (PubChem CID 174319482) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate
PubChem CID174319482
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Nameethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1
InChIInChI=1S/C24H20ClN3O3/c1-2-31-24(30)16-10-8-15(9-11-16)21(28-20-7-3-4-12-26-20)18-14-19(25)17-6-5-13-27-22(17)23(18)29/h3-14,21,29H,2H2,1H3,(H,26,28)
InChIKeyVOFLQKYDSNSBET-UHFFFAOYSA-N
XLogP5.37
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate with MolForge

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Related Compounds

5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2966049
5-chloro-7-[(2-methylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 45037803
5-chloro-7-[(R)-(2,5-dimethylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2221516
7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol
CID 2221429
7-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol
CID 2966018
5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2966011
5-methyl-7-[phenyl-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 147199836
5-chloro-7-[(S)-furan-2-yl-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 1301420
5-chloro-7-[(2-fluorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2961169
ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate
CID 23851621
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]acetamide
CID 2920402
N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-2-ylmethyl]butanamide
CID 164865703

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate?
The IUPAC name of ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate (CID 174319482) is ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate?
The canonical SMILES for ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate is CCOC(=O)c1ccc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1.
What is the InChIKey of ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate?
The InChIKey is VOFLQKYDSNSBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-2-31-24(30)16-10-8-15(9-11-16)21(28-20-7-3-4-12-26-20)18-14-19(25)17-6-5-13-27-22(17)23(18)29/h3-14,21,29H,2H2,1H3,(H,26,28).
What are the key properties of ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate?
ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate has a molecular weight of 433.90 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate is sourced from PubChem (CID 174319482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).