2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C36H36N4O8S — CID 91521068

IUPAC2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4cccs4)CC1C(=O)N3C)N(C)C(=O)C1CC(C)=CN1C2=O
InChIInChI=1S/C36H36N4O8S/c1-20-12-26-35(43)37(2)24-16-30(28(45-4)14-22(24)33(41)39(26)18-20)47-9-7-10-48-31-17-25-23(15-29(31)46-5)34(42)40-19-21(32-8-6-11-49-32)13-27(40)36(44)38(25)3/h6,8,11,14-19,26-27H,7,9-10,12-13H2,1-5H3
InChIKeyBKARFBXSGNQDHH-UHFFFAOYSA-N
MW684.77 g/mol
LogP4.94
Rot. Bonds9

About 2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 91521068) has the molecular formula C36H36N4O8S and a molecular weight of 684.77 g/mol. Its IUPAC name is 2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID91521068
Molecular FormulaC36H36N4O8S
Molecular Weight684.77 g/mol
Exact Mass684.23
IUPAC Name2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4cccs4)CC1C(=O)N3C)N(C)C(=O)C1CC(C)=CN1C2=O
InChIInChI=1S/C36H36N4O8S/c1-20-12-26-35(43)37(2)24-16-30(28(45-4)14-22(24)33(41)39(26)18-20)47-9-7-10-48-31-17-25-23(15-29(31)46-5)34(42)40-19-21(32-8-6-11-49-32)13-27(40)36(44)38(25)3/h6,8,11,14-19,26-27H,7,9-10,12-13H2,1-5H3
InChIKeyBKARFBXSGNQDHH-UHFFFAOYSA-N
XLogP4.94
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.77
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 91521068) is 2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4cccs4)CC1C(=O)N3C)N(C)C(=O)C1CC(C)=CN1C2=O.
What is the InChIKey of 2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is BKARFBXSGNQDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O8S/c1-20-12-26-35(43)37(2)24-16-30(28(45-4)14-22(24)33(41)39(26)18-20)47-9-7-10-48-31-17-25-23(15-29(31)46-5)34(42)40-19-21(32-8-6-11-49-32)13-27(40)36(44)38(25)3/h6,8,11,14-19,26-27H,7,9-10,12-13H2,1-5H3.
What are the key properties of 2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 684.77 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[3-[(2-methoxy-5-methyl-6,11-dioxo-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5,8-dimethyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 91521068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).