(6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C43H42N4O6 — CID 165077178

IUPAC(6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCC(=O)CCC#Cc1cc(COc2cc3c(cc2C)C(=O)N2C=C(C)C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2C=C(C)C[C@H]2C=N3)c1
InChIInChI=1S/C43H42N4O6/c1-6-34(48)10-8-7-9-29-14-30(24-52-39-18-37-35(13-28(39)4)42(49)46-22-26(2)11-32(46)20-44-37)16-31(15-29)25-53-41-19-38-36(17-40(41)51-5)43(50)47-23-27(3)12-33(47)21-45-38/h13-23,32-33H,6,8,10-12,24-25H2,1-5H3/t32-,33-/m0/s1
InChIKeyUMRPUPRFHPUHMK-LQJZCPKCSA-N
MW710.83 g/mol
LogP7.94
Rot. Bonds10

About (6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 165077178) has the molecular formula C43H42N4O6 and a molecular weight of 710.83 g/mol. Its IUPAC name is (6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID165077178
Molecular FormulaC43H42N4O6
Molecular Weight710.83 g/mol
Exact Mass710.31
IUPAC Name(6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCC(=O)CCC#Cc1cc(COc2cc3c(cc2C)C(=O)N2C=C(C)C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2C=C(C)C[C@H]2C=N3)c1
InChIInChI=1S/C43H42N4O6/c1-6-34(48)10-8-7-9-29-14-30(24-52-39-18-37-35(13-28(39)4)42(49)46-22-26(2)11-32(46)20-44-37)16-31(15-29)25-53-41-19-38-36(17-40(41)51-5)43(50)47-23-27(3)12-33(47)21-45-38/h13-23,32-33H,6,8,10-12,24-25H2,1-5H3/t32-,33-/m0/s1
InChIKeyUMRPUPRFHPUHMK-LQJZCPKCSA-N
XLogP7.94
TPSA110.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Related Compounds

1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione
CID 159666369
(6aS)-3-ethoxy-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 122489118
6-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoic acid
CID 91545609
(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
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[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]phenyl]pentanamide
CID 121286906
(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
(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one
CID 165045026
(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
CID 159854183
CID 159854183
(6aS)-3-[[5-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-3-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121475753
CID 159509393
CID 159509393

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 165077178) is (6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCC(=O)CCC#Cc1cc(COc2cc3c(cc2C)C(=O)N2C=C(C)C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2C=C(C)C[C@H]2C=N3)c1.
What is the InChIKey of (6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is UMRPUPRFHPUHMK-LQJZCPKCSA-N. The full InChI is InChI=1S/C43H42N4O6/c1-6-34(48)10-8-7-9-29-14-30(24-52-39-18-37-35(13-28(39)4)42(49)46-22-26(2)11-32(46)20-44-37)16-31(15-29)25-53-41-19-38-36(17-40(41)51-5)43(50)47-23-27(3)12-33(47)21-45-38/h13-23,32-33H,6,8,10-12,24-25H2,1-5H3/t32-,33-/m0/s1.
What are the key properties of (6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 710.83 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 165077178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).