2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione

C18H20N2O3 — CID 57397273

IUPAC2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione
SMILESO=C1C(=O)N2CCc3ccccc3C2CN1C(=O)C1CCCC1
InChIInChI=1S/C18H20N2O3/c21-16(13-6-1-2-7-13)20-11-15-14-8-4-3-5-12(14)9-10-19(15)17(22)18(20)23/h3-5,8,13,15H,1-2,6-7,9-11H2
InChIKeyMLHPBHDDAQIHNA-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.67
Rot. Bonds1

About 2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione

2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione (PubChem CID 57397273) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione.

Molecular Properties

Compound Name2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione
PubChem CID57397273
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione
SMILESO=C1C(=O)N2CCc3ccccc3C2CN1C(=O)C1CCCC1
InChIInChI=1S/C18H20N2O3/c21-16(13-6-1-2-7-13)20-11-15-14-8-4-3-5-12(14)9-10-19(15)17(22)18(20)23/h3-5,8,13,15H,1-2,6-7,9-11H2
InChIKeyMLHPBHDDAQIHNA-UHFFFAOYSA-N
XLogP1.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione?
The IUPAC name of 2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione (CID 57397273) is 2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione.
What is the SMILES notation for 2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione?
The canonical SMILES for 2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione is O=C1C(=O)N2CCc3ccccc3C2CN1C(=O)C1CCCC1.
What is the InChIKey of 2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione?
The InChIKey is MLHPBHDDAQIHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-16(13-6-1-2-7-13)20-11-15-14-8-4-3-5-12(14)9-10-19(15)17(22)18(20)23/h3-5,8,13,15H,1-2,6-7,9-11H2.
What are the key properties of 2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione?
2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione has a molecular weight of 312.37 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentanecarbonyl)-1,6,7,11b-tetrahydropyrazino[2,1-a]isoquinoline-3,4-dione is sourced from PubChem (CID 57397273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).