(11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione

C19H25N3O2 — CID 102184667

IUPAC(11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
SMILESO=C1[C@@H]2Cc3ccccc3CN2C(=O)CN1CCN1CCCCC1
InChIInChI=1S/C19H25N3O2/c23-18-14-21(11-10-20-8-4-1-5-9-20)19(24)17-12-15-6-2-3-7-16(15)13-22(17)18/h2-3,6-7,17H,1,4-5,8-14H2/t17-/m0/s1
InChIKeyBCEBGRHMYOKUFV-KRWDZBQOSA-N
MW327.43 g/mol
LogP1.27
Rot. Bonds3

About (11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione

(11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione (PubChem CID 102184667) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione.

Molecular Properties

Compound Name(11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
PubChem CID102184667
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
SMILESO=C1[C@@H]2Cc3ccccc3CN2C(=O)CN1CCN1CCCCC1
InChIInChI=1S/C19H25N3O2/c23-18-14-21(11-10-20-8-4-1-5-9-20)19(24)17-12-15-6-2-3-7-16(15)13-22(17)18/h2-3,6-7,17H,1,4-5,8-14H2/t17-/m0/s1
InChIKeyBCEBGRHMYOKUFV-KRWDZBQOSA-N
XLogP1.27
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione with MolForge

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Related Compounds

(11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 905966
2-[(2-methoxyphenyl)methyl]-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 3828179
2-(2-piperazin-1-ylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941252
1,12-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,5,7-triene-11,17-dione
CID 21355157
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79914520
2-(2-cyclohexylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929577
2-[2-(furan-2-yl)ethyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929494
1-[2-(azepan-1-yl)ethyl]-2,3-dihydroindole
CID 54806650
2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 116693206
2-[(2-chlorophenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3775560
(8aR)-2-propyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4,7-trione
CID 165486723

Frequently Asked Questions

What is the IUPAC name of (11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
The IUPAC name of (11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione (CID 102184667) is (11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione.
What is the SMILES notation for (11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
The canonical SMILES for (11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione is O=C1[C@@H]2Cc3ccccc3CN2C(=O)CN1CCN1CCCCC1.
What is the InChIKey of (11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
The InChIKey is BCEBGRHMYOKUFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O2/c23-18-14-21(11-10-20-8-4-1-5-9-20)19(24)17-12-15-6-2-3-7-16(15)13-22(17)18/h2-3,6-7,17H,1,4-5,8-14H2/t17-/m0/s1.
What are the key properties of (11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
(11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione has a molecular weight of 327.43 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione is sourced from PubChem (CID 102184667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).