(6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

C56H63N5O8S2 — CID 158001363

About (6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

(6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 158001363) has the molecular formula C56H63N5O8S2 and a molecular weight of 998.28 g/mol. Its IUPAC name is (6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

• Compound Name: (6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• PubChem CID: 158001363
• Molecular Formula: C56H63N5O8S2
• Molecular Weight: 998.28 g/mol
• Exact Mass: 997.41
• IUPAC Name: (6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• SMILES: COCCOCCOCCN(CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C56H63N5O8S2/c1-37-21-47-49(57-30-45-25-40-11-7-9-13-42(40)32-60(45)54(47)62)28-51(37)68-34-38-22-39(24-44(23-38)59(36-56(2,3)71(6)70)15-16-66-19-20-67-18-17-64-4)35-69-53-29-50-48(27-52(53)65-5)55(63)61-33-43-14-10-8-12-41(43)26-46(61)31-58-50/h7-14,21-24,27-31,45-46H,15-20,25-26,32-36H2,1-6H3/t45-,46-,71?/m0/s1
• InChIKey: XOJYBPXJLVHMFF-IZHBZKLWSA-N
• XLogP: 8.70
• TPSA: 123.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.28
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The IUPAC name of (6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 158001363) is (6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

What is the SMILES notation for (6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The canonical SMILES for (6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is COCCOCCOCCN(CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2C=N3)c1.

What is the InChIKey of (6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The InChIKey is XOJYBPXJLVHMFF-IZHBZKLWSA-N. The full InChI is InChI=1S/C56H63N5O8S2/c1-37-21-47-49(57-30-45-25-40-11-7-9-13-42(40)32-60(45)54(47)62)28-51(37)68-34-38-22-39(24-44(23-38)59(36-56(2,3)71(6)70)15-16-66-19-20-67-18-17-64-4)35-69-53-29-50-48(27-52(53)65-5)55(63)61-33-43-14-10-8-12-41(43)26-46(61)31-58-50/h7-14,21-24,27-31,45-46H,15-20,25-26,32-36H2,1-6H3/t45-,46-,71?/m0/s1.

What are the key properties of (6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

(6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 998.28 g/mol, XLogP of 8.70, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 158001363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).