(6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C33H38N4O6 — CID 159287177

IUPAC(6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(C)C[C@H]1C(O)N3)N=C[C@@H]1CC(C)=CN1C2=O
InChIInChI=1S/C33H38N4O6/c1-19-10-22-16-34-25-14-30(29(41-4)13-24(25)32(39)36(22)17-19)43-9-7-5-6-8-42-28-15-26-23(12-21(28)3)33(40)37-18-20(2)11-27(37)31(38)35-26/h12-18,22,27,31,35,38H,5-11H2,1-4H3/t22-,27-,31?/m0/s1
InChIKeyLCGUUJPWJCLLHO-CGOQGWEWSA-N
MW586.69 g/mol
LogP5.33
Rot. Bonds9

About (6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 159287177) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID159287177
Molecular FormulaC33H38N4O6
Molecular Weight586.69 g/mol
Exact Mass586.28
IUPAC Name(6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(C)C[C@H]1C(O)N3)N=C[C@@H]1CC(C)=CN1C2=O
InChIInChI=1S/C33H38N4O6/c1-19-10-22-16-34-25-14-30(29(41-4)13-24(25)32(39)36(22)17-19)43-9-7-5-6-8-42-28-15-26-23(12-21(28)3)33(40)37-18-20(2)11-27(37)31(38)35-26/h12-18,22,27,31,35,38H,5-11H2,1-4H3/t22-,27-,31?/m0/s1
InChIKeyLCGUUJPWJCLLHO-CGOQGWEWSA-N
XLogP5.33
TPSA112.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Related Compounds

(6aS)-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 139312692
(6aS)-3-ethoxy-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 122489118
(6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium
CID 159287176
2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 154988166
(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 165042798
(6aS)-3-[3-[[(6aS)-2-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388864
3-[3-[[(6aS)-8-hydroxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 167165899
2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde
CID 129204079
(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 121323616
methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate
CID 140504023
(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 89398338
(6aS)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium
CID 147086596

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 159287177) is (6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(C)C[C@H]1C(O)N3)N=C[C@@H]1CC(C)=CN1C2=O.
What is the InChIKey of (6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is LCGUUJPWJCLLHO-CGOQGWEWSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-19-10-22-16-34-25-14-30(29(41-4)13-24(25)32(39)36(22)17-19)43-9-7-5-6-8-42-28-15-26-23(12-21(28)3)33(40)37-18-20(2)11-27(37)31(38)35-26/h12-18,22,27,31,35,38H,5-11H2,1-4H3/t22-,27-,31?/m0/s1.
What are the key properties of (6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 586.69 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 159287177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).