N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide

C47H46N6O7 — CID 145028701

About N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide

N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide (PubChem CID 145028701) has the molecular formula C47H46N6O7 and a molecular weight of 806.92 g/mol. Its IUPAC name is N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide
• PubChem CID: 145028701
• Molecular Formula: C47H46N6O7
• Molecular Weight: 806.92 g/mol
• Exact Mass: 806.34
• IUPAC Name: N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide
• SMILES: CNCC(=O)N(C)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc(/N=C/C3Cc4ccccc4N3C=O)c(C)cc2OC)c1
• InChI: InChI=1S/C47H46N6O7/c1-29-14-42(57-4)44(21-38(29)49-23-35-18-32-10-6-8-12-40(32)52(35)28-54)59-26-30-15-31(17-34(16-30)51(3)46(55)25-48-2)27-60-45-22-39-37(20-43(45)58-5)47(56)53-36(24-50-39)19-33-11-7-9-13-41(33)53/h6-17,20-24,28,35-36,48H,18-19,25-27H2,1-5H3/b49-23+/t35?,36-/m0/s1
• InChIKey: CVULFPQVRSGVQT-FFPKJRCESA-N
• XLogP: 6.93
• TPSA: 134.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.92
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide?

The IUPAC name of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide (CID 145028701) is N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide.

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

The canonical SMILES for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide is CNCC(=O)N(C)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc(/N=C/C3Cc4ccccc4N3C=O)c(C)cc2OC)c1.

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

The InChIKey is CVULFPQVRSGVQT-FFPKJRCESA-N. The full InChI is InChI=1S/C47H46N6O7/c1-29-14-42(57-4)44(21-38(29)49-23-35-18-32-10-6-8-12-40(32)52(35)28-54)59-26-30-15-31(17-34(16-30)51(3)46(55)25-48-2)27-60-45-22-39-37(20-43(45)58-5)47(56)53-36(24-50-39)19-33-11-7-9-13-41(33)53/h6-17,20-24,28,35-36,48H,18-19,25-27H2,1-5H3/b49-23+/t35?,36-/m0/s1.

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

N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide has a molecular weight of 806.92 g/mol, XLogP of 6.93, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide is sourced from PubChem (CID 145028701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).