(12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C52H57N5O9S — CID 158428189

About (12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 158428189) has the molecular formula C52H57N5O9S and a molecular weight of 928.12 g/mol. Its IUPAC name is (12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 158428189
• Molecular Formula: C52H57N5O9S
• Molecular Weight: 928.12 g/mol
• Exact Mass: 927.39
• IUPAC Name: (12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COCCOCCOCCN(CC(C)(C)S)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2N3)c1
• InChI: InChI=1S/C52H57N5O9S/c1-52(2,67)32-55(14-15-63-18-19-64-17-16-60-3)37-21-33(30-65-47-27-41-39(25-45(47)61-4)50(58)56-38(29-53-41)23-35-10-6-8-12-43(35)56)20-34(22-37)31-66-48-28-42-40(26-46(48)62-5)51(59)57-44-13-9-7-11-36(44)24-49(57)54-42/h6-13,20-22,25-29,38,49,54,67H,14-19,23-24,30-32H2,1-5H3/t38-,49?/m0/s1
• InChIKey: HBHYNMBMWIEYRE-TWKIOZDGSA-N
• XLogP: 8.30
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.12
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of (12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 158428189) is (12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

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

The canonical SMILES for (12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COCCOCCOCCN(CC(C)(C)S)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2N3)c1.

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

The InChIKey is HBHYNMBMWIEYRE-TWKIOZDGSA-N. The full InChI is InChI=1S/C52H57N5O9S/c1-52(2,67)32-55(14-15-63-18-19-64-17-16-60-3)37-21-33(30-65-47-27-41-39(25-45(47)61-4)50(58)56-38(29-53-41)23-35-10-6-8-12-43(35)56)20-34(22-37)31-66-48-28-42-40(26-46(48)62-5)51(59)57-44-13-9-7-11-36(44)24-49(57)54-42/h6-13,20-22,25-29,38,49,54,67H,14-19,23-24,30-32H2,1-5H3/t38-,49?/m0/s1.

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

(12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 928.12 g/mol, XLogP of 8.30, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 158428189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).