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

C24H32N2O4 — CID 124918452

IUPACethyl (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
SMILESCCOC(=O)[C@H](CCc1ccccc1)N1C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)[C@@H]1C
InChIInChI=1S/C24H32N2O4/c1-3-30-24(29)20(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-19-12-8-7-11-18(19)15-21(26)23(25)28/h4-6,9-10,16,18-21H,3,7-8,11-15H2,1-2H3/t16-,18-,19+,20-,21-/m0/s1
InChIKeyAKUCMKAPHCGRFV-RQUKQETFSA-N
MW412.53 g/mol
LogP2.94
Rot. Bonds6

About 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

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 (PubChem CID 124918452) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124918452
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](CCc1ccccc1)N1C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)[C@@H]1C
InChIInChI=1S/C24H32N2O4/c1-3-30-24(29)20(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-19-12-8-7-11-18(19)15-21(26)23(25)28/h4-6,9-10,16,18-21H,3,7-8,11-15H2,1-2H3/t16-,18-,19+,20-,21-/m0/s1
InChIKeyAKUCMKAPHCGRFV-RQUKQETFSA-N
XLogP2.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](CCc1ccccc1)N1C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is AKUCMKAPHCGRFV-RQUKQETFSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-3-30-24(29)20(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-19-12-8-7-11-18(19)15-21(26)23(25)28/h4-6,9-10,16,18-21H,3,7-8,11-15H2,1-2H3/t16-,18-,19+,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124918452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).