1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione

C68H84N6O11S3 — CID 162294126

About 1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione

1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 162294126) has the molecular formula C68H84N6O11S3 and a molecular weight of 1257.65 g/mol. Its IUPAC name is 1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione
• PubChem CID: 162294126
• Molecular Formula: C68H84N6O11S3
• Molecular Weight: 1257.65 g/mol
• Exact Mass: 1256.54
• IUPAC Name: 1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione
• SMILES: COCCOCCOCCN(CC(C)(C)SSCCCC(=O)CCCN1C(=O)CC(SC)C1=O)c1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CN3C)c1
• InChI: InChI=1S/C68H84N6O11S3/c1-45-28-56-58(69-38-53-32-48-14-8-10-16-50(48)39-73(53)65(56)77)35-60(45)84-42-46-29-47(43-85-62-36-59-57(34-61(62)81-6)66(78)74-40-51-17-11-9-15-49(51)33-54(74)41-70(59)4)31-52(30-46)71(21-22-82-25-26-83-24-23-80-5)44-68(2,3)88-87-27-13-19-55(75)18-12-20-72-64(76)37-63(86-7)67(72)79/h8-11,14-17,28-31,34-36,53-54,63,69H,12-13,18-27,32-33,37-44H2,1-7H3/t53-,54-,63?/m0/s1
• InChIKey: VPMJVGNIEXHVEZ-RBVIHLQFSA-N
• XLogP: 10.44
• TPSA: 168.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.65
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione?

The IUPAC name of 1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione (CID 162294126) is 1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione.

What is the SMILES notation for 1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione?

The canonical SMILES for 1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione is COCCOCCOCCN(CC(C)(C)SSCCCC(=O)CCCN1C(=O)CC(SC)C1=O)c1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CN3C)c1.

What is the InChIKey of 1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione?

The InChIKey is VPMJVGNIEXHVEZ-RBVIHLQFSA-N. The full InChI is InChI=1S/C68H84N6O11S3/c1-45-28-56-58(69-38-53-32-48-14-8-10-16-50(48)39-73(53)65(56)77)35-60(45)84-42-46-29-47(43-85-62-36-59-57(34-61(62)81-6)66(78)74-40-51-17-11-9-15-49(51)33-54(74)41-70(59)4)31-52(30-46)71(21-22-82-25-26-83-24-23-80-5)44-68(2,3)88-87-27-13-19-55(75)18-12-20-72-64(76)37-63(86-7)67(72)79/h8-11,14-17,28-31,34-36,53-54,63,69H,12-13,18-27,32-33,37-44H2,1-7H3/t53-,54-,63?/m0/s1.

What are the key properties of 1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione?

1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 1257.65 g/mol, XLogP of 10.44, 30 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 162294126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).