(5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate

C19H32N2O4 — CID 143006398

IUPAC(5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate
SMILESCCC(C)N1C(=O)C2C[C@@H]3CCCC[C@@H]3N2C(=O)C1C.CCOC=O
InChIInChI=1S/C16H26N2O2.C3H6O2/c1-4-10(2)17-11(3)15(19)18-13-8-6-5-7-12(13)9-14(18)16(17)20;1-2-5-3-4/h10-14H,4-9H2,1-3H3;3H,2H2,1H3/t10?,11?,12-,13-,14?;/m0./s1
InChIKeyRELOBRFISRZLLY-RJXDVLFRSA-N
MW352.48 g/mol
LogP2.35
Rot. Bonds4

About (5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate

(5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate (PubChem CID 143006398) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is (5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate.

Molecular Properties

Compound Name(5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate
PubChem CID143006398
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name(5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate
SMILESCCC(C)N1C(=O)C2C[C@@H]3CCCC[C@@H]3N2C(=O)C1C.CCOC=O
InChIInChI=1S/C16H26N2O2.C3H6O2/c1-4-10(2)17-11(3)15(19)18-13-8-6-5-7-12(13)9-14(18)16(17)20;1-2-5-3-4/h10-14H,4-9H2,1-3H3;3H,2H2,1H3/t10?,11?,12-,13-,14?;/m0./s1
InChIKeyRELOBRFISRZLLY-RJXDVLFRSA-N
XLogP2.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate with MolForge

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Related Compounds

ethyl (2S)-2-[(3S,5aS,9aS)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]pentanoate
CID 70337826
ethyl (2S)-2-[(3S,5aR,9aS,10aS)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]-4-phenylbutanoate
CID 124918452
ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate
CID 14520362
(2S)-2-[(3S,5aR,9aR,10aR)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]-4-phenylbutanoic acid
CID 171396014
ethyl formate;2-methylcyclohexan-1-one
CID 174850606
ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 171090200
cyclohexanecarbaldehyde;ethyl formate
CID 175526920
2-cyclohexyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
CID 43558023
2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
CID 102561165
1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471933
(3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 130978480
N,N-dibenzyl-1-cyclopentylethanamine;ethyl formate
CID 174915611

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate?
The IUPAC name of (5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate (CID 143006398) is (5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate.
What is the SMILES notation for (5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate?
The canonical SMILES for (5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate is CCC(C)N1C(=O)C2C[C@@H]3CCCC[C@@H]3N2C(=O)C1C.CCOC=O.
What is the InChIKey of (5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate?
The InChIKey is RELOBRFISRZLLY-RJXDVLFRSA-N. The full InChI is InChI=1S/C16H26N2O2.C3H6O2/c1-4-10(2)17-11(3)15(19)18-13-8-6-5-7-12(13)9-14(18)16(17)20;1-2-5-3-4/h10-14H,4-9H2,1-3H3;3H,2H2,1H3/t10?,11?,12-,13-,14?;/m0./s1.
What are the key properties of (5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate?
(5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate has a molecular weight of 352.48 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-2-butan-2-yl-3-methyl-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indole-1,4-dione;ethyl formate is sourced from PubChem (CID 143006398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).