2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol

C17H18I2N2O — CID 2857406

IUPAC2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol
SMILESOc1c(I)cc(I)cc1CN1CCCCC1c1cccnc1
InChIInChI=1S/C17H18I2N2O/c18-14-8-13(17(22)15(19)9-14)11-21-7-2-1-5-16(21)12-4-3-6-20-10-12/h3-4,6,8-10,16,22H,1-2,5,7,11H2
InChIKeyQWNIRZWIKDTASE-UHFFFAOYSA-N
MW520.15 g/mol
LogP4.72
Rot. Bonds3

About 2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol

2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol (PubChem CID 2857406) has the molecular formula C17H18I2N2O and a molecular weight of 520.15 g/mol. Its IUPAC name is 2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol
PubChem CID2857406
Molecular FormulaC17H18I2N2O
Molecular Weight520.15 g/mol
Exact Mass519.95
IUPAC Name2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol
SMILESOc1c(I)cc(I)cc1CN1CCCCC1c1cccnc1
InChIInChI=1S/C17H18I2N2O/c18-14-8-13(17(22)15(19)9-14)11-21-7-2-1-5-16(21)12-4-3-6-20-10-12/h3-4,6,8-10,16,22H,1-2,5,7,11H2
InChIKeyQWNIRZWIKDTASE-UHFFFAOYSA-N
XLogP4.72
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.15
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-1-[(2,3-dichlorophenyl)methyl]piperidin-2-yl]pyridine
CID 40501419
3-[(2R)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872916
3-[(2S)-1-[(3-chlorophenyl)methyl]piperidin-2-yl]pyridine
CID 872932
3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine
CID 838789
(2S)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-ol
CID 6540981
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
2-methylsulfanyl-5-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]pyrimidine
CID 99954193
3-methyl-5-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]pyridine
CID 146126331
3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine
CID 40533269
3-[(2S)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 2254096
3-phenyl-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1,2-oxazole
CID 99959800
1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol
CID 67495346

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol?
The IUPAC name of 2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol (CID 2857406) is 2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol.
What is the SMILES notation for 2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol?
The canonical SMILES for 2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol is Oc1c(I)cc(I)cc1CN1CCCCC1c1cccnc1.
What is the InChIKey of 2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol?
The InChIKey is QWNIRZWIKDTASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18I2N2O/c18-14-8-13(17(22)15(19)9-14)11-21-7-2-1-5-16(21)12-4-3-6-20-10-12/h3-4,6,8-10,16,22H,1-2,5,7,11H2.
What are the key properties of 2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol?
2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol has a molecular weight of 520.15 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol is sourced from PubChem (CID 2857406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).