5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol

C22H17ClIN3O3 — CID 2966011

IUPAC5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
SMILESCOc1cc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc(I)c1O
InChIInChI=1S/C22H17ClIN3O3/c1-30-17-10-12(9-16(24)22(17)29)19(27-18-6-2-3-7-25-18)14-11-15(23)13-5-4-8-26-20(13)21(14)28/h2-11,19,28-29H,1H3,(H,25,27)
InChIKeyFNDSXTCGEGQPCV-UHFFFAOYSA-N
MW533.75 g/mol
LogP5.51
Rot. Bonds5

About 5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol

5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol (PubChem CID 2966011) has the molecular formula C22H17ClIN3O3 and a molecular weight of 533.75 g/mol. Its IUPAC name is 5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
PubChem CID2966011
Molecular FormulaC22H17ClIN3O3
Molecular Weight533.75 g/mol
Exact Mass533.00
IUPAC Name5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
SMILESCOc1cc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc(I)c1O
InChIInChI=1S/C22H17ClIN3O3/c1-30-17-10-12(9-16(24)22(17)29)19(27-18-6-2-3-7-25-18)14-11-15(23)13-5-4-8-26-20(13)21(14)28/h2-11,19,28-29H,1H3,(H,25,27)
InChIKeyFNDSXTCGEGQPCV-UHFFFAOYSA-N
XLogP5.51
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol?
The IUPAC name of 5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol (CID 2966011) is 5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol.
What is the SMILES notation for 5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol?
The canonical SMILES for 5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol is COc1cc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc(I)c1O.
What is the InChIKey of 5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol?
The InChIKey is FNDSXTCGEGQPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClIN3O3/c1-30-17-10-12(9-16(24)22(17)29)19(27-18-6-2-3-7-25-18)14-11-15(23)13-5-4-8-26-20(13)21(14)28/h2-11,19,28-29H,1H3,(H,25,27).
What are the key properties of 5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol?
5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol has a molecular weight of 533.75 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol is sourced from PubChem (CID 2966011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).