(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

C47H38N6O6 — CID 131727741

IUPAC(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
SMILESCOc1ccc2c(c1)C(=O)N1C=C(c3ccc4ncccc4c3)C(OCCCOC3C(c4ccc5ncccc5c4)=CN4C(=O)c5cc(OC)ccc5N=C[C@@H]34)[C@@H]1C=N2
InChIInChI=1S/C47H38N6O6/c1-56-32-10-14-40-34(22-32)46(54)52-26-36(28-8-12-38-30(20-28)6-3-16-48-38)44(42(52)24-50-40)58-18-5-19-59-45-37(29-9-13-39-31(21-29)7-4-17-49-39)27-53-43(45)25-51-41-15-11-33(57-2)23-35(41)47(53)55/h3-4,6-17,20-27,42-45H,5,18-19H2,1-2H3/t42-,43-,44?,45?/m0/s1
InChIKeyBBAPNIGHUCKSIV-BREBOGHISA-N
MW782.86 g/mol
LogP7.82
Rot. Bonds10

About (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

(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 (PubChem CID 131727741) has the molecular formula C47H38N6O6 and a molecular weight of 782.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131727741
Molecular FormulaC47H38N6O6
Molecular Weight782.86 g/mol
Exact Mass782.29
IUPAC Name(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
SMILESCOc1ccc2c(c1)C(=O)N1C=C(c3ccc4ncccc4c3)C(OCCCOC3C(c4ccc5ncccc5c4)=CN4C(=O)c5cc(OC)ccc5N=C[C@@H]34)[C@@H]1C=N2
InChIInChI=1S/C47H38N6O6/c1-56-32-10-14-40-34(22-32)46(54)52-26-36(28-8-12-38-30(20-28)6-3-16-48-38)44(42(52)24-50-40)58-18-5-19-59-45-37(29-9-13-39-31(21-29)7-4-17-49-39)27-53-43(45)25-51-41-15-11-33(57-2)23-35(41)47(53)55/h3-4,6-17,20-27,42-45H,5,18-19H2,1-2H3/t42-,43-,44?,45?/m0/s1
InChIKeyBBAPNIGHUCKSIV-BREBOGHISA-N
XLogP7.82
TPSA128.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.86
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)C(=O)N1C=C(c3ccc4ncccc4c3)C(OCCCOC3C(c4ccc5ncccc5c4)=CN4C(=O)c5cc(OC)ccc5N=C[C@@H]34)[C@@H]1C=N2.
What is the InChIKey of (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?
The InChIKey is BBAPNIGHUCKSIV-BREBOGHISA-N. The full InChI is InChI=1S/C47H38N6O6/c1-56-32-10-14-40-34(22-32)46(54)52-26-36(28-8-12-38-30(20-28)6-3-16-48-38)44(42(52)24-50-40)58-18-5-19-59-45-37(29-9-13-39-31(21-29)7-4-17-49-39)27-53-43(45)25-51-41-15-11-33(57-2)23-35(41)47(53)55/h3-4,6-17,20-27,42-45H,5,18-19H2,1-2H3/t42-,43-,44?,45?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 782.86 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131727741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).