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

C40H47N5O8 — CID 138512497

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

5-amino-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one (PubChem CID 138512497) has the molecular formula C40H47N5O8 and a molecular weight of 725.84 g/mol. Its IUPAC name is 5-amino-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one.

Molecular Properties

• Compound Name: 5-amino-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
• PubChem CID: 138512497
• Molecular Formula: C40H47N5O8
• Molecular Weight: 725.84 g/mol
• Exact Mass: 725.34
• IUPAC Name: 5-amino-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]spiro[6,6a,7,9-tetrahydropyrrolo[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)CC5C(O)N6N)cc4NCC3C2)cc1
• InChI: InChI=1S/C40H47N5O8/c1-49-27-9-7-24(8-10-27)25-15-26-21-42-30-18-35(33(50-2)16-28(30)37(46)43(26)22-25)52-13-5-4-6-14-53-36-19-31-29(17-34(36)51-3)38(47)44-23-40(11-12-40)20-32(44)39(48)45(31)41/h7-10,16-19,22,26,32,39,42,48H,4-6,11-15,20-21,23,41H2,1-3H3
• InChIKey: IWCCZJSZHWHKKC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 148.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.84
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one (CID 138512497) is 5-amino-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one.

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

The canonical SMILES for 5-amino-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]spiro[6,6a,7,9-tetrahydropyrrolo[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)CC5C(O)N6N)cc4NCC3C2)cc1.

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

The InChIKey is IWCCZJSZHWHKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O8/c1-49-27-9-7-24(8-10-27)25-15-26-21-42-30-18-35(33(50-2)16-28(30)37(46)43(26)22-25)52-13-5-4-6-14-53-36-19-31-29(17-34(36)51-3)38(47)44-23-40(11-12-40)20-32(44)39(48)45(31)41/h7-10,16-19,22,26,32,39,42,48H,4-6,11-15,20-21,23,41H2,1-3H3.

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

5-amino-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one has a molecular weight of 725.84 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one is sourced from PubChem (CID 138512497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).