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149881-40-3 | Pyrazino[1,2-a]indole-2(1H)-acetic acid, decahydro-3-methyl-1,4-dioxo-α-(2-phenylethyl)-, ethyl ester, (αS,3S,5aS,9aR,10aS)-
CAS No: 149881-40-3 Catalog No: AG001M35 MDL No:
Product Description
Catalog Number:
AG001M35
Chemical Name:
Pyrazino[1,2-a]indole-2(1H)-acetic acid, decahydro-3-methyl-1,4-dioxo-α-(2-phenylethyl)-, ethyl ester, (αS,3S,5aS,9aR,10aS)-
CAS Number:
149881-40-3
Molecular Formula:
C24H32N2O4
Molecular Weight:
412.5219
IUPAC Name:
ethyl (2S)-2-[(3S,5aS,9aR,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
InChI:
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
InChI Key:
AKUCMKAPHCGRFV-WTNASJBWSA-N
SMILES:
CCOC(=O)[C@@H](N1[C@@H](C)C(=O)N2[C@H](C1=O)C[C@@H]1[C@@H]2CCCC1)CCc1ccccc1
UNII:
4768A319U6
Properties
Complexity:
660
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
412.236g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
412.53g/mol
Monoisotopic Mass:
412.236g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
66.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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