(12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one

C38H51N3O7S2 — CID 146641178

About (12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 146641178) has the molecular formula C38H51N3O7S2 and a molecular weight of 725.97 g/mol. Its IUPAC name is (12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 146641178
• Molecular Formula: C38H51N3O7S2
• Molecular Weight: 725.97 g/mol
• Exact Mass: 725.32
• IUPAC Name: (12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COCCOCCOCCN(CC(C)(C)SSC)c1cc(CO)cc(COc2cc3c(cc2OC)C(=O)N2c4ccc(C)cc4C[C@H]2CN3)c1
• InChI: InChI=1S/C38H51N3O7S2/c1-26-7-8-34-29(15-26)19-31-22-39-33-21-36(35(45-5)20-32(33)37(43)41(31)34)48-24-28-16-27(23-42)17-30(18-28)40(25-38(2,3)50-49-6)9-10-46-13-14-47-12-11-44-4/h7-8,15-18,20-21,31,39,42H,9-14,19,22-25H2,1-6H3/t31-/m0/s1
• InChIKey: CPBDDJDFPZHZHZ-HKBQPEDESA-N
• XLogP: 6.35
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.97
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of (12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 146641178) is (12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for (12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for (12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one is COCCOCCOCCN(CC(C)(C)SSC)c1cc(CO)cc(COc2cc3c(cc2OC)C(=O)N2c4ccc(C)cc4C[C@H]2CN3)c1.

What is the InChIKey of (12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is CPBDDJDFPZHZHZ-HKBQPEDESA-N. The full InChI is InChI=1S/C38H51N3O7S2/c1-26-7-8-34-29(15-26)19-31-22-39-33-21-36(35(45-5)20-32(33)37(43)41(31)34)48-24-28-16-27(23-42)17-30(18-28)40(25-38(2,3)50-49-6)9-10-46-13-14-47-12-11-44-4/h7-8,15-18,20-21,31,39,42H,9-14,19,22-25H2,1-6H3/t31-/m0/s1.

What are the key properties of (12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?

(12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 725.97 g/mol, XLogP of 6.35, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 146641178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).