5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol

C27H22IN3O2 — CID 45112559

IUPAC5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol
SMILESOc1ccc(CN(Cc2cccc(I)c2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C27H22IN3O2/c28-21-5-1-4-18(14-21)15-31(16-19-8-10-24(32)26-22(19)6-2-12-29-26)17-20-9-11-25(33)27-23(20)7-3-13-30-27/h1-14,32-33H,15-17H2
InChIKeyKAEVGKLVCMVJRS-UHFFFAOYSA-N
MW547.40 g/mol
LogP6.00
Rot. Bonds6

About 5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol

5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol (PubChem CID 45112559) has the molecular formula C27H22IN3O2 and a molecular weight of 547.40 g/mol. Its IUPAC name is 5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol
PubChem CID45112559
Molecular FormulaC27H22IN3O2
Molecular Weight547.40 g/mol
Exact Mass547.08
IUPAC Name5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol
SMILESOc1ccc(CN(Cc2cccc(I)c2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C27H22IN3O2/c28-21-5-1-4-18(14-21)15-31(16-19-8-10-24(32)26-22(19)6-2-12-29-26)17-20-9-11-25(33)27-23(20)7-3-13-30-27/h1-14,32-33H,15-17H2
InChIKeyKAEVGKLVCMVJRS-UHFFFAOYSA-N
XLogP6.00
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.40
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol?
The IUPAC name of 5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol (CID 45112559) is 5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol.
What is the SMILES notation for 5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol?
The canonical SMILES for 5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol is Oc1ccc(CN(Cc2cccc(I)c2)Cc2ccc(O)c3ncccc23)c2cccnc12.
What is the InChIKey of 5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol?
The InChIKey is KAEVGKLVCMVJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22IN3O2/c28-21-5-1-4-18(14-21)15-31(16-19-8-10-24(32)26-22(19)6-2-12-29-26)17-20-9-11-25(33)27-23(20)7-3-13-30-27/h1-14,32-33H,15-17H2.
What are the key properties of 5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol?
5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol has a molecular weight of 547.40 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8-hydroxyquinolin-5-yl)methyl-[(3-iodophenyl)methyl]amino]methyl]quinolin-8-ol is sourced from PubChem (CID 45112559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).