(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane

C114H134N8O16S3 — CID 159069847

About (6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane

(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane (PubChem CID 159069847) has the molecular formula C114H134N8O16S3 and a molecular weight of 1968.57 g/mol. Its IUPAC name is (6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane.

Molecular Properties

• Compound Name: (6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane
• PubChem CID: 159069847
• Molecular Formula: C114H134N8O16S3
• Molecular Weight: 1968.57 g/mol
• Exact Mass: 1966.91
• IUPAC Name: (6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane
• SMILES: C.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]2CC3)c1.COCCOCCOCCN(CC(C)(C)S)c1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CC3)c1
• InChI: InChI=1S/C57H66N4O8S2.C56H64N4O8S.CH4/c1-38-23-50-51(58-32-48-28-42-12-8-10-14-45(42)34-61(48)56(50)63)31-52(38)68-35-39-24-40(26-47(25-39)59(37-57(2,3)71(6)70)17-18-66-21-22-67-20-19-64-4)36-69-54-29-43-15-16-46-27-41-11-7-9-13-44(41)33-60(46)55(62)49(43)30-53(54)65-5;1-37-22-49-50(57-31-47-27-41-11-7-9-13-44(41)33-60(47)55(49)62)30-51(37)67-34-38-23-39(25-46(24-38)58(36-56(2,3)69)16-17-65-20-21-66-19-18-63-4)35-68-53-28-42-14-15-45-26-40-10-6-8-12-43(40)32-59(45)54(61)48(42)29-52(53)64-5;/h7-14,23-26,29-32,46,48H,15-22,27-28,33-37H2,1-6H3;6-13,22-25,28-31,45,47,69H,14-21,26-27,32-36H2,1-5H3;1H4/t46-,48+,71?;45-,47+;/m11./s1
• InChIKey: JZMVORRCEDOXNV-OIEJNIOBSA-N
• XLogP: 18.72
• TPSA: 223.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.57
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane?

The IUPAC name of (6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane (CID 159069847) is (6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane.

What is the SMILES notation for (6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane?

The canonical SMILES for (6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane is C.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]2CC3)c1.COCCOCCOCCN(CC(C)(C)S)c1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CC3)c1.

What is the InChIKey of (6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane?

The InChIKey is JZMVORRCEDOXNV-OIEJNIOBSA-N. The full InChI is InChI=1S/C57H66N4O8S2.C56H64N4O8S.CH4/c1-38-23-50-51(58-32-48-28-42-12-8-10-14-45(42)34-61(48)56(50)63)31-52(38)68-35-39-24-40(26-47(25-39)59(37-57(2,3)71(6)70)17-18-66-21-22-67-20-19-64-4)36-69-54-29-43-15-16-46-27-41-11-7-9-13-44(41)33-60(46)55(62)49(43)30-53(54)65-5;1-37-22-49-50(57-31-47-27-41-11-7-9-13-44(41)33-60(47)55(49)62)30-51(37)67-34-38-23-39(25-46(24-38)58(36-56(2,3)69)16-17-65-20-21-66-19-18-63-4)35-68-53-28-42-14-15-45-26-40-10-6-8-12-43(40)32-59(45)54(61)48(42)29-52(53)64-5;/h7-14,23-26,29-32,46,48H,15-22,27-28,33-37H2,1-6H3;6-13,22-25,28-31,45,47,69H,14-21,26-27,32-36H2,1-5H3;1H4/t46-,48+,71?;45-,47+;/m11./s1.

What are the key properties of (6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane?

(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane has a molecular weight of 1968.57 g/mol, XLogP of 18.72, 39 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane is sourced from PubChem (CID 159069847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).