(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

C33H36N4O7 — CID 139312692

IUPAC(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
SMILESCOc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)C[C@H]1C(=O)N3)N=CC1CC(C)=CN1C2=O
InChIInChI=1S/C33H36N4O7/c1-19-10-21-16-34-24-14-29(27(41-3)12-22(24)32(39)36(21)17-19)43-8-6-5-7-9-44-30-15-25-23(13-28(30)42-4)33(40)37-18-20(2)11-26(37)31(38)35-25/h12-18,21,26H,5-11H2,1-4H3,(H,35,38)/t21?,26-/m0/s1
InChIKeyCTRQEBURJSRWMN-UQTORGHUSA-N
MW600.67 g/mol
LogP5.24
Rot. Bonds10

About (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

(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 (PubChem CID 139312692) has the molecular formula C33H36N4O7 and a molecular weight of 600.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139312692
Molecular FormulaC33H36N4O7
Molecular Weight600.67 g/mol
Exact Mass600.26
IUPAC Name(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
SMILESCOc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)C[C@H]1C(=O)N3)N=CC1CC(C)=CN1C2=O
InChIInChI=1S/C33H36N4O7/c1-19-10-21-16-34-24-14-29(27(41-3)12-22(24)32(39)36(21)17-19)43-8-6-5-7-9-44-30-15-25-23(13-28(30)42-4)33(40)37-18-20(2)11-26(37)31(38)35-25/h12-18,21,26H,5-11H2,1-4H3,(H,35,38)/t21?,26-/m0/s1
InChIKeyCTRQEBURJSRWMN-UQTORGHUSA-N
XLogP5.24
TPSA119.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(6aS)-3-ethoxy-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 122489118
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
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
3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde
CID 122414565
3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512578
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)-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
(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-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 154625411
3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512557

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)C[C@H]1C(=O)N3)N=CC1CC(C)=CN1C2=O.
What is the InChIKey of (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?
The InChIKey is CTRQEBURJSRWMN-UQTORGHUSA-N. The full InChI is InChI=1S/C33H36N4O7/c1-19-10-21-16-34-24-14-29(27(41-3)12-22(24)32(39)36(21)17-19)43-8-6-5-7-9-44-30-15-25-23(13-28(30)42-4)33(40)37-18-20(2)11-26(37)31(38)35-25/h12-18,21,26H,5-11H2,1-4H3,(H,35,38)/t21?,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 600.67 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139312692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).