Sjg 136
(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
Molecular Identity
Sjg 136
(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID: 393111
2D Structure
Properties
C31H32N4O6
Molecular Formula
556.60
Molecular Weight
g/mol
556.2322
Exact Mass
Da
1.9
XLogP
Drug-like (Lipinski: < 5)
102
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
8
H-Bond Acceptors
1020
Complexity
SMILES
Canonical SMILES
SMILES: COC1=C(C=C2C(=C1)C(=O)N3CC(=C)CC3C=N2)OCCCOC4=C(C=C5C(=C4)N=CC6CC(=C)CN6C5=O)OCIsomeric SMILES
SMILES: COC1=C(C=C2C(=C1)C(=O)N3CC(=C)C[C@H]3C=N2)OCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CC(=C)CN6C5=O)OCSynonyms(20)
SJG-136232931-57-6SJG 136NSC-694501SG-2000KT0ZQ64X1AUP-2001SJG136(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-oneSP-2001DTXSID20177864(6aS)-3-(3-(((6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo(2,1-c)(1,4)benzodiazepin-3-yl)oxy)propoxy)-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo(2,1-c)(1,4)benzodiazepin-11-oneRefChem:931818DTXCID80100355BN-2629
Data from PubChem (NCBI)
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