5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide

C47H47N5O8 — CID 122468790

About 5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide

5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide (PubChem CID 122468790) has the molecular formula C47H47N5O8 and a molecular weight of 809.92 g/mol. Its IUPAC name is 5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide.

Molecular Properties

• Compound Name: 5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide
• PubChem CID: 122468790
• Molecular Formula: C47H47N5O8
• Molecular Weight: 809.92 g/mol
• Exact Mass: 809.34
• IUPAC Name: 5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(OCCCCC(N)=O)c1)N=C[C@@H]1CC3=C(C=CCC3)N1C2=O
• InChI: InChI=1S/C47H47N5O8/c1-56-41-20-35-37(49-24-32-18-30-9-3-5-11-39(30)51(32)46(35)54)22-43(41)59-26-28-15-29(17-34(16-28)58-14-8-7-13-45(48)53)27-60-44-23-38-36(21-42(44)57-2)47(55)52-33(25-50-38)19-31-10-4-6-12-40(31)52/h3,5-6,9,11-12,15-17,20-23,25,32-33,49H,4,7-8,10,13-14,18-19,24,26-27H2,1-2H3,(H2,48,53)/t32-,33-/m0/s1
• InChIKey: PILMDQGCRQVPBO-LQJZCPKCSA-N
• XLogP: 7.43
• TPSA: 154.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.92
LogP ≤ 5	7.43
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide?

The IUPAC name of 5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide (CID 122468790) is 5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide.

What is the SMILES notation for 5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide?

The canonical SMILES for 5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(OCCCCC(N)=O)c1)N=C[C@@H]1CC3=C(C=CCC3)N1C2=O.

What is the InChIKey of 5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide?

The InChIKey is PILMDQGCRQVPBO-LQJZCPKCSA-N. The full InChI is InChI=1S/C47H47N5O8/c1-56-41-20-35-37(49-24-32-18-30-9-3-5-11-39(30)51(32)46(35)54)22-43(41)59-26-28-15-29(17-34(16-28)58-14-8-7-13-45(48)53)27-60-44-23-38-36(21-42(44)57-2)47(55)52-33(25-50-38)19-31-10-4-6-12-40(31)52/h3,5-6,9,11-12,15-17,20-23,25,32-33,49H,4,7-8,10,13-14,18-19,24,26-27H2,1-2H3,(H2,48,53)/t32-,33-/m0/s1.

What are the key properties of 5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide?

5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide has a molecular weight of 809.92 g/mol, XLogP of 7.43, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide is sourced from PubChem (CID 122468790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).