(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

C37H48N4O6 — CID 91094231

IUPAC(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
SMILESCOc1ccc2c(c1)C(=O)N1CCC(OCCCCCCCCCCCOC3CCN4C(=O)c5cc(OC)ccc5N=C[C@H]34)[C@H]1C=N2
InChIInChI=1S/C37H48N4O6/c1-44-26-12-14-30-28(22-26)36(42)40-18-16-34(32(40)24-38-30)46-20-10-8-6-4-3-5-7-9-11-21-47-35-17-19-41-33(35)25-39-31-15-13-27(45-2)23-29(31)37(41)43/h12-15,22-25,32-35H,3-11,16-21H2,1-2H3/t32-,33-,34?,35?/m1/s1
InChIKeyWLVKOAGSSPHHGR-MIXHAXSFSA-N
MW644.81 g/mol
LogP6.55
Rot. Bonds16

About (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

(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 (PubChem CID 91094231) has the molecular formula C37H48N4O6 and a molecular weight of 644.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91094231
Molecular FormulaC37H48N4O6
Molecular Weight644.81 g/mol
Exact Mass644.36
IUPAC Name(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
SMILESCOc1ccc2c(c1)C(=O)N1CCC(OCCCCCCCCCCCOC3CCN4C(=O)c5cc(OC)ccc5N=C[C@H]34)[C@H]1C=N2
InChIInChI=1S/C37H48N4O6/c1-44-26-12-14-30-28(22-26)36(42)40-18-16-34(32(40)24-38-30)46-20-10-8-6-4-3-5-7-9-11-21-47-35-17-19-41-33(35)25-39-31-15-13-27(45-2)23-29(31)37(41)43/h12-15,22-25,32-35H,3-11,16-21H2,1-2H3/t32-,33-,34?,35?/m1/s1
InChIKeyWLVKOAGSSPHHGR-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)-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 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)-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
(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)-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
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)-2-methoxy-3-[6-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 57343777
(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
2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 21034366
3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512578
(6aS)-2-methoxy-3-[4-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 57343775

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)C(=O)N1CCC(OCCCCCCCCCCCOC3CCN4C(=O)c5cc(OC)ccc5N=C[C@H]34)[C@H]1C=N2.
What is the InChIKey of (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?
The InChIKey is WLVKOAGSSPHHGR-MIXHAXSFSA-N. The full InChI is InChI=1S/C37H48N4O6/c1-44-26-12-14-30-28(22-26)36(42)40-18-16-34(32(40)24-38-30)46-20-10-8-6-4-3-5-7-9-11-21-47-35-17-19-41-33(35)25-39-31-15-13-27(45-2)23-29(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)-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?
(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 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)-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 is sourced from PubChem (CID 91094231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).