(6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C48H46N4O8 — CID 166072957

About (6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 166072957) has the molecular formula C48H46N4O8 and a molecular weight of 806.92 g/mol. Its IUPAC name is (6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 166072957
• Molecular Formula: C48H46N4O8
• Molecular Weight: 806.92 g/mol
• Exact Mass: 806.33
• IUPAC Name: (6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCc5cccc(COc6cc7c(cc6OC)C(=O)N6C=C(c8ccc(OC)cc8)C[C@H]6CN7)c5)cc4NC[C@@H]3C2)cc1
• InChI: InChI=1S/C48H46N4O8/c1-55-37-12-8-31(9-13-37)33-17-35-23-49-41-21-45(43(57-3)19-39(41)47(53)51(35)25-33)59-27-29-6-5-7-30(16-29)28-60-46-22-42-40(20-44(46)58-4)48(54)52-26-34(18-36(52)24-50-42)32-10-14-38(56-2)15-11-32/h5-16,19-22,25-26,35-36,49-50H,17-18,23-24,27-28H2,1-4H3/t35-,36-/m0/s1
• InChIKey: DUZGCIYWXKJXMI-ZPGRZCPFSA-N
• XLogP: 8.24
• TPSA: 120.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.92
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 166072957) is (6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCc5cccc(COc6cc7c(cc6OC)C(=O)N6C=C(c8ccc(OC)cc8)C[C@H]6CN7)c5)cc4NC[C@@H]3C2)cc1.

What is the InChIKey of (6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is DUZGCIYWXKJXMI-ZPGRZCPFSA-N. The full InChI is InChI=1S/C48H46N4O8/c1-55-37-12-8-31(9-13-37)33-17-35-23-49-41-21-45(43(57-3)19-39(41)47(53)51(35)25-33)59-27-29-6-5-7-30(16-29)28-60-46-22-42-40(20-44(46)58-4)48(54)52-26-34(18-36(52)24-50-42)32-10-14-38(56-2)15-11-32/h5-16,19-22,25-26,35-36,49-50H,17-18,23-24,27-28H2,1-4H3/t35-,36-/m0/s1.

What are the key properties of (6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 806.92 g/mol, XLogP of 8.24, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 166072957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).