9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one

C36H36N4O6 — CID 91564838

IUPAC9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESC=CC1=C(C)CC2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6CC4CN5)c(OC)cc3C(=O)N12
InChIInChI=1S/C36H36N4O6/c1-5-29-21(2)13-23-19-37-27-17-33(31(43-3)15-25(27)35(41)39(23)29)45-11-8-12-46-34-18-28-26(16-32(34)44-4)36(42)40-24(20-38-28)14-22-9-6-7-10-30(22)40/h5-7,9-10,15-19,23-24,38H,1,8,11-14,20H2,2-4H3
InChIKeyAFOZBMMPBGGYSN-UHFFFAOYSA-N
MW620.71 g/mol
LogP5.94
Rot. Bonds9

About 9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one

9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 91564838) has the molecular formula C36H36N4O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is 9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID91564838
Molecular FormulaC36H36N4O6
Molecular Weight620.71 g/mol
Exact Mass620.26
IUPAC Name9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESC=CC1=C(C)CC2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6CC4CN5)c(OC)cc3C(=O)N12
InChIInChI=1S/C36H36N4O6/c1-5-29-21(2)13-23-19-37-27-17-33(31(43-3)15-25(27)35(41)39(23)29)45-11-8-12-46-34-18-28-26(16-32(34)44-4)36(42)40-24(20-38-28)14-22-9-6-7-10-30(22)40/h5-7,9-10,15-19,23-24,38H,1,8,11-14,20H2,2-4H3
InChIKeyAFOZBMMPBGGYSN-UHFFFAOYSA-N
XLogP5.94
TPSA101.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

CID 162186385
CID 162186385
(12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126589858
(12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 46869221
(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121478531
4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid
CID 134170627
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126589692
8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90768707
(12aS)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204
(12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 162289678
5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide
CID 122468790
2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetic acid
CID 158530633
(2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate
CID 88917779

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of 9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 91564838) is 9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one is C=CC1=C(C)CC2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6CC4CN5)c(OC)cc3C(=O)N12.
What is the InChIKey of 9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is AFOZBMMPBGGYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O6/c1-5-29-21(2)13-23-19-37-27-17-33(31(43-3)15-25(27)35(41)39(23)29)45-11-8-12-46-34-18-28-26(16-32(34)44-4)36(42)40-24(20-38-28)14-22-9-6-7-10-30(22)40/h5-7,9-10,15-19,23-24,38H,1,8,11-14,20H2,2-4H3.
What are the key properties of 9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 620.71 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 91564838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).