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

C19H30N2O4 — CID 70337826

IUPACethyl (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
SMILESCCC[C@@H](C(=O)OCC)N1C(=O)C2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C
InChIInChI=1S/C19H30N2O4/c1-4-8-15(19(24)25-5-2)20-12(3)17(22)21-14-10-7-6-9-13(14)11-16(21)18(20)23/h12-16H,4-11H2,1-3H3/t12-,13-,14-,15-,16?/m0/s1
InChIKeyBSZZSBSELAVBAG-XZZCZSIRSA-N
MW350.46 g/mol
LogP2.11
Rot. Bonds5

About 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

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 (PubChem CID 70337826) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID70337826
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nameethyl (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
SMILESCCC[C@@H](C(=O)OCC)N1C(=O)C2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C
InChIInChI=1S/C19H30N2O4/c1-4-8-15(19(24)25-5-2)20-12(3)17(22)21-14-10-7-6-9-13(14)11-16(21)18(20)23/h12-16H,4-11H2,1-3H3/t12-,13-,14-,15-,16?/m0/s1
InChIKeyBSZZSBSELAVBAG-XZZCZSIRSA-N
XLogP2.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(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
2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid
CID 143006393
ethyl 2-(2-cyclopentylpyrrolidin-1-yl)butanoate
CID 64662882
ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate
CID 58997735
ethyl 2-(4-methylazepan-1-yl)pentanoate
CID 79002816
2-amino-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pentan-1-one
CID 119324400
ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate
CID 102682205
ethyl 2-(2,3,5-trimethylpiperidin-1-yl)pentanoate
CID 114593949
ethyl (2R)-2-(4-hydroxypiperidin-1-yl)pentanoate
CID 95346550

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H](C(=O)OCC)N1C(=O)C2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is BSZZSBSELAVBAG-XZZCZSIRSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-4-8-15(19(24)25-5-2)20-12(3)17(22)21-14-10-7-6-9-13(14)11-16(21)18(20)23/h12-16H,4-11H2,1-3H3/t12-,13-,14-,15-,16?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 350.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70337826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).