3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide

C48H44N6O9 — CID 146653532

About 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide

3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide (PubChem CID 146653532) has the molecular formula C48H44N6O9 and a molecular weight of 848.91 g/mol. Its IUPAC name is 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide
• PubChem CID: 146653532
• Molecular Formula: C48H44N6O9
• Molecular Weight: 848.91 g/mol
• Exact Mass: 848.32
• IUPAC Name: 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc(/N=C/C4Cc5ccccc5N4C)c(C=O)cc3OC)cc(C(=O)NCC(=O)NCC=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C48H44N6O9/c1-53-35(17-31-8-4-6-10-40(31)53)23-50-38-21-44(42(60-2)19-34(38)26-56)62-27-29-14-30(16-33(15-29)47(58)52-25-46(57)49-12-13-55)28-63-45-22-39-37(20-43(45)61-3)48(59)54-36(24-51-39)18-32-9-5-7-11-41(32)54/h4-11,13-16,19-24,26,35-36H,12,17-18,25,27-28H2,1-3H3,(H,49,57)(H,52,58)/b50-23+/t35?,36-/m0/s1
• InChIKey: IYXRZKLYQAJTNM-IVLZORMESA-N
• XLogP: 5.77
• TPSA: 177.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.91
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide?

The IUPAC name of 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide (CID 146653532) is 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide.

What is the SMILES notation for 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide?

The canonical SMILES for 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide is COc1cc2c(cc1OCc1cc(COc3cc(/N=C/C4Cc5ccccc5N4C)c(C=O)cc3OC)cc(C(=O)NCC(=O)NCC=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide?

The InChIKey is IYXRZKLYQAJTNM-IVLZORMESA-N. The full InChI is InChI=1S/C48H44N6O9/c1-53-35(17-31-8-4-6-10-40(31)53)23-50-38-21-44(42(60-2)19-34(38)26-56)62-27-29-14-30(16-33(15-29)47(58)52-25-46(57)49-12-13-55)28-63-45-22-39-37(20-43(45)61-3)48(59)54-36(24-51-39)18-32-9-5-7-11-41(32)54/h4-11,13-16,19-24,26,35-36H,12,17-18,25,27-28H2,1-3H3,(H,49,57)(H,52,58)/b50-23+/t35?,36-/m0/s1.

What are the key properties of 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide?

3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide has a molecular weight of 848.91 g/mol, XLogP of 5.77, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]benzamide is sourced from PubChem (CID 146653532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).