7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol

C22H17BrClN3O3 — CID 2221429

IUPAC7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol
SMILESCOc1cc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc(Br)c1O
InChIInChI=1S/C22H17BrClN3O3/c1-30-17-10-12(9-15(23)22(17)29)19(27-18-6-2-3-7-25-18)14-11-16(24)13-5-4-8-26-20(13)21(14)28/h2-11,19,28-29H,1H3,(H,25,27)/t19-/m0/s1
InChIKeyWSPTWHGPLHCGCH-IBGZPJMESA-N
MW486.75 g/mol
LogP5.67
Rot. Bonds5

About 7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol

7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol (PubChem CID 2221429) has the molecular formula C22H17BrClN3O3 and a molecular weight of 486.75 g/mol. Its IUPAC name is 7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol.

Molecular Properties

Compound Name7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol
PubChem CID2221429
Molecular FormulaC22H17BrClN3O3
Molecular Weight486.75 g/mol
Exact Mass485.01
IUPAC Name7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol
SMILESCOc1cc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc(Br)c1O
InChIInChI=1S/C22H17BrClN3O3/c1-30-17-10-12(9-15(23)22(17)29)19(27-18-6-2-3-7-25-18)14-11-16(24)13-5-4-8-26-20(13)21(14)28/h2-11,19,28-29H,1H3,(H,25,27)/t19-/m0/s1
InChIKeyWSPTWHGPLHCGCH-IBGZPJMESA-N
XLogP5.67
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol with MolForge

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Related Compounds

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-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
ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate
CID 174319482
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-[(R)-(2,5-dimethylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2221516
7-[(R)-(3-bromo-4-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 26366116
5-methyl-7-[phenyl-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 147199836
7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7118139
5-chloro-7-pentan-3-ylquinolin-8-ol
CID 91402893

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol?
The IUPAC name of 7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol (CID 2221429) is 7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol.
What is the SMILES notation for 7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol?
The canonical SMILES for 7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol is COc1cc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc(Br)c1O.
What is the InChIKey of 7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol?
The InChIKey is WSPTWHGPLHCGCH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17BrClN3O3/c1-30-17-10-12(9-15(23)22(17)29)19(27-18-6-2-3-7-25-18)14-11-16(24)13-5-4-8-26-20(13)21(14)28/h2-11,19,28-29H,1H3,(H,25,27)/t19-/m0/s1.
What are the key properties of 7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol?
7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol has a molecular weight of 486.75 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-(3-bromo-4-hydroxy-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-chloroquinolin-8-ol is sourced from PubChem (CID 2221429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).