4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide

C39H39N7O6 — CID 159932185

About 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide

4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide (PubChem CID 159932185) has the molecular formula C39H39N7O6 and a molecular weight of 701.78 g/mol. Its IUPAC name is 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide.

Molecular Properties

• Compound Name: 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide
• PubChem CID: 159932185
• Molecular Formula: C39H39N7O6
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.30
• IUPAC Name: 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Cc3ccc(-n4cnc(C)n4)c(OC)c3)n(C)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C39H39N7O6/c1-24-41-23-46(43-24)32-12-11-25(15-35(32)50-3)14-34(47)33-17-28(22-44(33)2)42-38(48)10-7-13-52-37-19-31-30(18-36(37)51-4)39(49)45-21-27-9-6-5-8-26(27)16-29(45)20-40-31/h5-6,8-9,11-12,15,17-20,22-23,29H,7,10,13-14,16,21H2,1-4H3,(H,42,48)/t29-/m0/s1
• InChIKey: NZTZHJKWBQUYLY-LJAQVGFWSA-N
• XLogP: 5.44
• TPSA: 142.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide?

The IUPAC name of 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide (CID 159932185) is 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide.

What is the SMILES notation for 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide?

The canonical SMILES for 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Cc3ccc(-n4cnc(C)n4)c(OC)c3)n(C)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O.

What is the InChIKey of 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide?

The InChIKey is NZTZHJKWBQUYLY-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H39N7O6/c1-24-41-23-46(43-24)32-12-11-25(15-35(32)50-3)14-34(47)33-17-28(22-44(33)2)42-38(48)10-7-13-52-37-19-31-30(18-36(37)51-4)39(49)45-21-27-9-6-5-8-26(27)16-29(45)20-40-31/h5-6,8-9,11-12,15,17-20,22-23,29H,7,10,13-14,16,21H2,1-4H3,(H,42,48)/t29-/m0/s1.

What are the key properties of 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide?

4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide has a molecular weight of 701.78 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide is sourced from PubChem (CID 159932185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).