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106292-69-7 | (5as,12r,14as)-12-(2-methylprop-2-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5h,14h-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
CAS No: 106292-69-7 Catalog No: AG007V2R MDL No:
Product Description
Catalog Number:
AG007V2R
Chemical Name:
(5as,12r,14as)-12-(2-methylprop-2-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5h,14h-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
CAS Number:
106292-69-7
Molecular Formula:
C21H23N3O2
Molecular Weight:
349.4262
IUPAC Name:
(1S,12R,15S)-12-(2-methylprop-2-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
InChI:
InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,16-18,22H,1,5,8-11H2,2H3/t16-,17+,18-/m0/s1
InChI Key:
XDLPIIQRKKHLET-KSZLIROESA-N
SMILES:
CC(=C)C[C@H]1N2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1
Properties
Complexity:
647
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
349.179g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
349.434g/mol
Monoisotopic Mass:
349.179g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
56.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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