(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C31H32N4O8 — CID 12983036

IUPAC(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESC=C1C[C@H]2C(=O)Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(=O)N5)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C31H32N4O8/c1-16-8-22-28(36)32-20-12-26(24(40-3)10-18(20)30(38)34(22)14-16)42-6-5-7-43-27-13-21-19(11-25(27)41-4)31(39)35-15-17(2)9-23(35)29(37)33-21/h10-13,22-23H,1-2,5-9,14-15H2,3-4H3,(H,32,36)(H,33,37)/t22-,23-/m0/s1
InChIKeyOECLPMNVJYLQFN-GOTSBHOMSA-N
MW588.62 g/mol
LogP3.00
Rot. Bonds8

About (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 12983036) has the molecular formula C31H32N4O8 and a molecular weight of 588.62 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID12983036
Molecular FormulaC31H32N4O8
Molecular Weight588.62 g/mol
Exact Mass588.22
IUPAC Name(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESC=C1C[C@H]2C(=O)Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(=O)N5)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C31H32N4O8/c1-16-8-22-28(36)32-20-12-26(24(40-3)10-18(20)30(38)34(22)14-16)42-6-5-7-43-27-13-21-19(11-25(27)41-4)31(39)35-15-17(2)9-23(35)29(37)33-21/h10-13,22-23H,1-2,5-9,14-15H2,3-4H3,(H,32,36)(H,33,37)/t22-,23-/m0/s1
InChIKeyOECLPMNVJYLQFN-GOTSBHOMSA-N
XLogP3.00
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 12983036) is (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is C=C1C[C@H]2C(=O)Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(=O)N5)c(OC)cc3C(=O)N2C1.
What is the InChIKey of (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is OECLPMNVJYLQFN-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H32N4O8/c1-16-8-22-28(36)32-20-12-26(24(40-3)10-18(20)30(38)34(22)14-16)42-6-5-7-43-27-13-21-19(11-25(27)41-4)31(39)35-15-17(2)9-23(35)29(37)33-21/h10-13,22-23H,1-2,5-9,14-15H2,3-4H3,(H,32,36)(H,33,37)/t22-,23-/m0/s1.
What are the key properties of (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 588.62 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 12983036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).