8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

C15H20N2O2 — CID 23456500

IUPAC8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCCCCOc1ccc2c(c1)C(=O)N1CCNCC21
InChIInChI=1S/C15H20N2O2/c1-2-3-8-19-11-4-5-12-13(9-11)15(18)17-7-6-16-10-14(12)17/h4-5,9,14,16H,2-3,6-8,10H2,1H3
InChIKeyGVEPZCUNVRTQKK-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.97
Rot. Bonds4

About 8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 23456500) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID23456500
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCCCCOc1ccc2c(c1)C(=O)N1CCNCC21
InChIInChI=1S/C15H20N2O2/c1-2-3-8-19-11-4-5-12-13(9-11)15(18)17-7-6-16-10-14(12)17/h4-5,9,14,16H,2-3,6-8,10H2,1H3
InChIKeyGVEPZCUNVRTQKK-UHFFFAOYSA-N
XLogP1.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of 8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 23456500) is 8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for 8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for 8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is CCCCOc1ccc2c(c1)C(=O)N1CCNCC21.
What is the InChIKey of 8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is GVEPZCUNVRTQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-2-3-8-19-11-4-5-12-13(9-11)15(18)17-7-6-16-10-14(12)17/h4-5,9,14,16H,2-3,6-8,10H2,1H3.
What are the key properties of 8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 260.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 23456500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).