2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C15H17IN2O2 — CID 79938253

IUPAC2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCCN2C(=O)CN1Cc1ccc(I)cc1
InChIInChI=1S/C15H17IN2O2/c16-12-6-4-11(5-7-12)9-17-10-14(19)18-8-2-1-3-13(18)15(17)20/h4-7,13H,1-3,8-10H2
InChIKeyKORNYNAOMCVLDW-UHFFFAOYSA-N
MW384.22 g/mol
LogP2.01
Rot. Bonds2

About 2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 79938253) has the molecular formula C15H17IN2O2 and a molecular weight of 384.22 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID79938253
Molecular FormulaC15H17IN2O2
Molecular Weight384.22 g/mol
Exact Mass384.03
IUPAC Name2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCCN2C(=O)CN1Cc1ccc(I)cc1
InChIInChI=1S/C15H17IN2O2/c16-12-6-4-11(5-7-12)9-17-10-14(19)18-8-2-1-3-13(18)15(17)20/h4-7,13H,1-3,8-10H2
InChIKeyKORNYNAOMCVLDW-UHFFFAOYSA-N
XLogP2.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 79938253) is 2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is O=C1C2CCCCN2C(=O)CN1Cc1ccc(I)cc1.
What is the InChIKey of 2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is KORNYNAOMCVLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O2/c16-12-6-4-11(5-7-12)9-17-10-14(19)18-8-2-1-3-13(18)15(17)20/h4-7,13H,1-3,8-10H2.
What are the key properties of 2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 384.22 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79938253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).