(12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one

C61H75N5O9S2 — CID 162288611

About (12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 162288611) has the molecular formula C61H75N5O9S2 and a molecular weight of 1086.43 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 162288611
• Molecular Formula: C61H75N5O9S2
• Molecular Weight: 1086.43 g/mol
• Exact Mass: 1085.50
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: CCC(=O)CCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(C)N3)c1
• InChI: InChI=1S/C61H75N5O9S2/c1-9-48(67)17-14-26-76-77-61(4,5)39-64(20-21-72-24-25-73-23-22-70-7)46-29-42(37-74-56-35-55-50(27-40(56)2)60(69)65-47(36-63(55)6)31-44-15-10-12-18-52(44)65)28-43(30-46)38-75-58-34-51-49(33-57(58)71-8)59(68)66-53-19-13-11-16-45(53)32-54(66)41(3)62-51/h10-13,15-16,18-19,27-30,33-35,41,47,54,62H,9,14,17,20-26,31-32,36-39H2,1-8H3/t41?,47-,54-/m0/s1
• InChIKey: WJNNTQVPVIUGOT-SWRJRXELSA-N
• XLogP: 10.97
• TPSA: 131.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.43
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one (CID 162288611) is (12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one is CCC(=O)CCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(C)N3)c1.

What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is WJNNTQVPVIUGOT-SWRJRXELSA-N. The full InChI is InChI=1S/C61H75N5O9S2/c1-9-48(67)17-14-26-76-77-61(4,5)39-64(20-21-72-24-25-73-23-22-70-7)46-29-42(37-74-56-35-55-50(27-40(56)2)60(69)65-47(36-63(55)6)31-44-15-10-12-18-52(44)65)28-43(30-46)38-75-58-34-51-49(33-57(58)71-8)59(68)66-53-19-13-11-16-45(53)32-54(66)41(3)62-51/h10-13,15-16,18-19,27-30,33-35,41,47,54,62H,9,14,17,20-26,31-32,36-39H2,1-8H3/t41?,47-,54-/m0/s1.

What are the key properties of (12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?

(12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 1086.43 g/mol, XLogP of 10.97, 26 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 162288611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).