(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C43H40N4O8 — CID 11366168

IUPAC(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
InChIInChI=1S/C43H40N4O8/c1-50-32-10-6-26(7-11-32)28-16-30-22-44-36-20-40(38(52-3)18-34(36)42(48)46(30)24-28)54-14-5-15-55-41-21-37-35(19-39(41)53-4)43(49)47-25-29(17-31(47)23-45-37)27-8-12-33(51-2)13-9-27/h6-13,18-25,30-31H,5,14-17H2,1-4H3/t30-,31-/m0/s1
InChIKeyPFIAIIURVFOPSL-CONSDPRKSA-N
MW740.81 g/mol
LogP7.51
Rot. Bonds12

About (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 11366168) has the molecular formula C43H40N4O8 and a molecular weight of 740.81 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID11366168
Molecular FormulaC43H40N4O8
Molecular Weight740.81 g/mol
Exact Mass740.28
IUPAC Name(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
InChIInChI=1S/C43H40N4O8/c1-50-32-10-6-26(7-11-32)28-16-30-22-44-36-20-40(38(52-3)18-34(36)42(48)46(30)24-28)54-14-5-15-55-41-21-37-35(19-39(41)53-4)43(49)47-25-29(17-31(47)23-45-37)27-8-12-33(51-2)13-9-27/h6-13,18-25,30-31H,5,14-17H2,1-4H3/t30-,31-/m0/s1
InChIKeyPFIAIIURVFOPSL-CONSDPRKSA-N
XLogP7.51
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.81
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 11366168) is (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.
What is the InChIKey of (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is PFIAIIURVFOPSL-CONSDPRKSA-N. The full InChI is InChI=1S/C43H40N4O8/c1-50-32-10-6-26(7-11-32)28-16-30-22-44-36-20-40(38(52-3)18-34(36)42(48)46(30)24-28)54-14-5-15-55-41-21-37-35(19-39(41)53-4)43(49)47-25-29(17-31(47)23-45-37)27-8-12-33(51-2)13-9-27/h6-13,18-25,30-31H,5,14-17H2,1-4H3/t30-,31-/m0/s1.
What are the key properties of (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 740.81 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 11366168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).