(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one

C59H70N6O9 — CID 162288233

About (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one

(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 162288233) has the molecular formula C59H70N6O9 and a molecular weight of 1007.24 g/mol. Its IUPAC name is (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

• Compound Name: (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one
• PubChem CID: 162288233
• Molecular Formula: C59H70N6O9
• Molecular Weight: 1007.24 g/mol
• Exact Mass: 1006.52
• IUPAC Name: (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one
• SMILES: C/C=N/CC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CN3)c1
• InChI: InChI=1S/C59H70N6O9/c1-6-60-34-50(66)16-11-17-63(18-19-71-22-23-72-21-20-69-4)47-26-41(38-73-55-32-54-52(24-40(55)2)59(68)65-36-46-15-10-8-13-44(46)29-49(65)37-62(54)3)25-42(27-47)39-74-57-31-53-51(30-56(57)70-5)58(67)64-35-45-14-9-7-12-43(45)28-48(64)33-61-53/h6-10,12-15,24-27,30-32,48-49,61H,11,16-23,28-29,33-39H2,1-5H3/b60-6+/t48-,49-/m0/s1
• InChIKey: CEUFQARWUMNGDE-CDTHPFKOSA-N
• XLogP: 8.10
• TPSA: 143.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.24
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The IUPAC name of (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 162288233) is (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one.

What is the SMILES notation for (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The canonical SMILES for (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one is C/C=N/CC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CN3)c1.

What is the InChIKey of (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The InChIKey is CEUFQARWUMNGDE-CDTHPFKOSA-N. The full InChI is InChI=1S/C59H70N6O9/c1-6-60-34-50(66)16-11-17-63(18-19-71-22-23-72-21-20-69-4)47-26-41(38-73-55-32-54-52(24-40(55)2)59(68)65-36-46-15-10-8-13-44(46)29-49(65)37-62(54)3)25-42(27-47)39-74-57-31-53-51(30-56(57)70-5)58(67)64-35-45-14-9-7-12-43(45)28-48(64)33-61-53/h6-10,12-15,24-27,30-32,48-49,61H,11,16-23,28-29,33-39H2,1-5H3/b60-6+/t48-,49-/m0/s1.

What are the key properties of (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one?

(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 1007.24 g/mol, XLogP of 8.10, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 162288233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).