3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one

C40H46N4O8 — CID 155030145

About 3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one

3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one (PubChem CID 155030145) has the molecular formula C40H46N4O8 and a molecular weight of 710.83 g/mol. Its IUPAC name is 3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one.

Molecular Properties

• Compound Name: 3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
• PubChem CID: 155030145
• Molecular Formula: C40H46N4O8
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.33
• IUPAC Name: 3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)CC5CN6)cc4NC(O)C3C2)cc1
• InChI: InChI=1S/C40H46N4O8/c1-48-27-9-7-24(8-10-27)25-15-32-37(45)42-31-19-36(34(50-3)17-29(31)38(46)43(32)22-25)52-14-6-4-5-13-51-35-18-30-28(16-33(35)49-2)39(47)44-23-40(11-12-40)20-26(44)21-41-30/h7-10,16-19,22,26,32,37,41-42,45H,4-6,11-15,20-21,23H2,1-3H3
• InChIKey: FAGHLXMGDPFJNZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 131.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one?

The IUPAC name of 3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one (CID 155030145) is 3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one.

What is the SMILES notation for 3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one?

The canonical SMILES for 3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)CC5CN6)cc4NC(O)C3C2)cc1.

What is the InChIKey of 3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one?

The InChIKey is FAGHLXMGDPFJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O8/c1-48-27-9-7-24(8-10-27)25-15-32-37(45)42-31-19-36(34(50-3)17-29(31)38(46)43(32)22-25)52-14-6-4-5-13-51-35-18-30-28(16-33(35)49-2)39(47)44-23-40(11-12-40)20-26(44)21-41-30/h7-10,16-19,22,26,32,37,41-42,45H,4-6,11-15,20-21,23H2,1-3H3.

What are the key properties of 3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one?

3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one has a molecular weight of 710.83 g/mol, XLogP of 5.76, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one is sourced from PubChem (CID 155030145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).