2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine

C22H21I2N3O — CID 164621433

IUPAC2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine
SMILESIc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(I)cc2)cc1
InChIInChI=1S/C22H21I2N3O/c23-18-5-1-16(2-6-18)21-22(17-3-7-19(24)8-4-17)27-20(13-26-21)28-14-15-9-11-25-12-10-15/h1-8,13,15,25H,9-12,14H2
InChIKeyVJCZDNMFQRHICM-UHFFFAOYSA-N
MW597.24 g/mol
LogP5.40
Rot. Bonds5

About 2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine

2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine (PubChem CID 164621433) has the molecular formula C22H21I2N3O and a molecular weight of 597.24 g/mol. Its IUPAC name is 2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine.

Molecular Properties

Compound Name2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine
PubChem CID164621433
Molecular FormulaC22H21I2N3O
Molecular Weight597.24 g/mol
Exact Mass596.98
IUPAC Name2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine
SMILESIc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(I)cc2)cc1
InChIInChI=1S/C22H21I2N3O/c23-18-5-1-16(2-6-18)21-22(17-3-7-19(24)8-4-17)27-20(13-26-21)28-14-15-9-11-25-12-10-15/h1-8,13,15,25H,9-12,14H2
InChIKeyVJCZDNMFQRHICM-UHFFFAOYSA-N
XLogP5.40
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.24
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine?
The IUPAC name of 2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine (CID 164621433) is 2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine.
What is the SMILES notation for 2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine?
The canonical SMILES for 2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine is Ic1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(I)cc2)cc1.
What is the InChIKey of 2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine?
The InChIKey is VJCZDNMFQRHICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21I2N3O/c23-18-5-1-16(2-6-18)21-22(17-3-7-19(24)8-4-17)27-20(13-26-21)28-14-15-9-11-25-12-10-15/h1-8,13,15,25H,9-12,14H2.
What are the key properties of 2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine?
2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine has a molecular weight of 597.24 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine is sourced from PubChem (CID 164621433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).