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

C14H15Cl2N3O2 — CID 79926084

IUPAC2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCCN2C(=O)CN1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C14H15Cl2N3O2/c15-9-4-5-12(16)17-10(9)7-18-8-13(20)19-6-2-1-3-11(19)14(18)21/h4-5,11H,1-3,6-8H2
InChIKeyHWNGPUHNGRFVOQ-UHFFFAOYSA-N
MW328.20 g/mol
LogP2.11
Rot. Bonds2

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

2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 79926084) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID79926084
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Name2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCCN2C(=O)CN1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C14H15Cl2N3O2/c15-9-4-5-12(16)17-10(9)7-18-8-13(20)19-6-2-1-3-11(19)14(18)21/h4-5,11H,1-3,6-8H2
InChIKeyHWNGPUHNGRFVOQ-UHFFFAOYSA-N
XLogP2.11
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 79926084) is 2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is O=C1C2CCCCN2C(=O)CN1Cc1nc(Cl)ccc1Cl.
What is the InChIKey of 2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is HWNGPUHNGRFVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2/c15-9-4-5-12(16)17-10(9)7-18-8-13(20)19-6-2-1-3-11(19)14(18)21/h4-5,11H,1-3,6-8H2.
What are the key properties of 2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 328.20 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dichloro-2-pyridinyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79926084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).