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

C22H17ClIN3O3 — CID 2966011

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 Name: 5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
• PubChem CID: 2966011
• Molecular Formula: C22H17ClIN3O3
• Molecular Weight: 533.75 g/mol
• Exact Mass: 533.00
• IUPAC Name: 5-chloro-7-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
• SMILES: COc1cc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc(I)c1O
• InChI: 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)
• InChIKey: FNDSXTCGEGQPCV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 87.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.75
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).