(6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C37H48N4O6 — CID 90896955

IUPAC(6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc2c(c1)N=C[C@@H]1C(OCCCCCCCCCCCOC3CCN4C(=O)c5ccc(OC)cc5N=C[C@H]34)CCN1C2=O
InChIInChI=1S/C37H48N4O6/c1-44-26-12-14-28-30(22-26)38-24-32-34(16-18-40(32)36(28)42)46-20-10-8-6-4-3-5-7-9-11-21-47-35-17-19-41-33(35)25-39-31-23-27(45-2)13-15-29(31)37(41)43/h12-15,22-25,32-35H,3-11,16-21H2,1-2H3/t32-,33-,34?,35?/m1/s1
InChIKeyQNIXGYHLQIYGHG-MIXHAXSFSA-N
MW644.81 g/mol
LogP6.55
Rot. Bonds16

About (6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90896955) has the molecular formula C37H48N4O6 and a molecular weight of 644.81 g/mol. Its IUPAC name is (6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID90896955
Molecular FormulaC37H48N4O6
Molecular Weight644.81 g/mol
Exact Mass644.36
IUPAC Name(6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc2c(c1)N=C[C@@H]1C(OCCCCCCCCCCCOC3CCN4C(=O)c5ccc(OC)cc5N=C[C@H]34)CCN1C2=O
InChIInChI=1S/C37H48N4O6/c1-44-26-12-14-28-30(22-26)38-24-32-34(16-18-40(32)36(28)42)46-20-10-8-6-4-3-5-7-9-11-21-47-35-17-19-41-33(35)25-39-31-23-27(45-2)13-15-29(31)37(41)43/h12-15,22-25,32-35H,3-11,16-21H2,1-2H3/t32-,33-,34?,35?/m1/s1
InChIKeyQNIXGYHLQIYGHG-MIXHAXSFSA-N
XLogP6.55
TPSA102.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Related Compounds

(6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 66916167
(6aR)-7-[11-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 91094231
(6aS)-7-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]pentoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 131727747
(6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 130415308
(6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 10097006
tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 87203767
7-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138482516
(6aS)-3-(7-carbazol-9-ylheptoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468432
(6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468434
(6aS)-7-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]propoxy]-2-methoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 131727741
3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512578
(6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121475749

Frequently Asked Questions

What is the IUPAC name of (6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90896955) is (6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc2c(c1)N=C[C@@H]1C(OCCCCCCCCCCCOC3CCN4C(=O)c5ccc(OC)cc5N=C[C@H]34)CCN1C2=O.
What is the InChIKey of (6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is QNIXGYHLQIYGHG-MIXHAXSFSA-N. The full InChI is InChI=1S/C37H48N4O6/c1-44-26-12-14-28-30(22-26)38-24-32-34(16-18-40(32)36(28)42)46-20-10-8-6-4-3-5-7-9-11-21-47-35-17-19-41-33(35)25-39-31-23-27(45-2)13-15-29(31)37(41)43/h12-15,22-25,32-35H,3-11,16-21H2,1-2H3/t32-,33-,34?,35?/m1/s1.
What are the key properties of (6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 644.81 g/mol, XLogP of 6.55, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-7-[11-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]undecoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90896955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).