5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol

C24H20ClN3O2 — CID 2966049

IUPAC5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
SMILESC=CCOc1ccc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1
InChIInChI=1S/C24H20ClN3O2/c1-2-14-30-17-10-8-16(9-11-17)22(28-21-7-3-4-12-26-21)19-15-20(25)18-6-5-13-27-23(18)24(19)29/h2-13,15,22,29H,1,14H2,(H,26,28)
InChIKeyYBQZNPWDYHDXNP-UHFFFAOYSA-N
MW417.90 g/mol
LogP5.76
Rot. Bonds7

About 5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol

5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol (PubChem CID 2966049) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
PubChem CID2966049
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
SMILESC=CCOc1ccc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1
InChIInChI=1S/C24H20ClN3O2/c1-2-14-30-17-10-8-16(9-11-17)22(28-21-7-3-4-12-26-21)19-15-20(25)18-6-5-13-27-23(18)24(19)29/h2-13,15,22,29H,1,14H2,(H,26,28)
InChIKeyYBQZNPWDYHDXNP-UHFFFAOYSA-N
XLogP5.76
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate
CID 174319482
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-[(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
5-chloro-7-[(2-methylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 45037803
5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2966011
5-chloro-7-[(R)-(2,5-dimethylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2221516
5-methyl-7-[phenyl-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 147199836
7-[(3-methoxy-4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2966384
7-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2895250
2-[7-[(2,3-dichlorophenyl)-(pyridin-2-ylamino)methyl]-8-hydroxyquinolin-5-yl]acetic acid
CID 174321396

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol?
The IUPAC name of 5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol (CID 2966049) is 5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol.
What is the SMILES notation for 5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol?
The canonical SMILES for 5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol is C=CCOc1ccc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1.
What is the InChIKey of 5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol?
The InChIKey is YBQZNPWDYHDXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-2-14-30-17-10-8-16(9-11-17)22(28-21-7-3-4-12-26-21)19-15-20(25)18-6-5-13-27-23(18)24(19)29/h2-13,15,22,29H,1,14H2,(H,26,28).
What are the key properties of 5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol?
5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol has a molecular weight of 417.90 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol is sourced from PubChem (CID 2966049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).