2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C14H17Cl2N3O — CID 50959397

IUPAC2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC12
InChIInChI=1S/C14H17Cl2N3O/c15-11-2-1-10(7-12(11)16)8-18-5-6-19-4-3-17-14(20)13(19)9-18/h1-2,7,13H,3-6,8-9H2,(H,17,20)
InChIKeyPNKMKGNIHOYIOX-UHFFFAOYSA-N
MW314.22 g/mol
LogP1.61
Rot. Bonds2

About 2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 50959397) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID50959397
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC12
InChIInChI=1S/C14H17Cl2N3O/c15-11-2-1-10(7-12(11)16)8-18-5-6-19-4-3-17-14(20)13(19)9-18/h1-2,7,13H,3-6,8-9H2,(H,17,20)
InChIKeyPNKMKGNIHOYIOX-UHFFFAOYSA-N
XLogP1.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 50959397) is 2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is O=C1NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC12.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is PNKMKGNIHOYIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c15-11-2-1-10(7-12(11)16)8-18-5-6-19-4-3-17-14(20)13(19)9-18/h1-2,7,13H,3-6,8-9H2,(H,17,20).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 314.22 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 50959397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).