(5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one

C36H46IN3O6S2 — CID 146333112

About (5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one

(5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one (PubChem CID 146333112) has the molecular formula C36H46IN3O6S2 and a molecular weight of 807.82 g/mol. Its IUPAC name is (5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one.

Molecular Properties

• Compound Name: (5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one
• PubChem CID: 146333112
• Molecular Formula: C36H46IN3O6S2
• Molecular Weight: 807.82 g/mol
• Exact Mass: 807.19
• IUPAC Name: (5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one
• SMILES: COCCOCCOCCN(CC(C)(C)SSC)c1cc(CI)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2N3)c1
• InChI: InChI=1S/C36H46IN3O6S2/c1-36(2,48-47-5)24-39(10-11-44-14-15-45-13-12-42-3)28-17-25(22-37)16-26(18-28)23-46-33-21-30-29(20-32(33)43-4)35(41)40-31-9-7-6-8-27(31)19-34(40)38-30/h6-9,16-18,20-21,34,38H,10-15,19,22-24H2,1-5H3/t34-/m0/s1
• InChIKey: ONSZMRVXXVVMCC-UMSFTDKQSA-N
• XLogP: 7.44
• TPSA: 81.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.82
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one?

The IUPAC name of (5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one (CID 146333112) is (5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one.

What is the SMILES notation for (5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one?

The canonical SMILES for (5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one is COCCOCCOCCN(CC(C)(C)SSC)c1cc(CI)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2N3)c1.

What is the InChIKey of (5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one?

The InChIKey is ONSZMRVXXVVMCC-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H46IN3O6S2/c1-36(2,48-47-5)24-39(10-11-44-14-15-45-13-12-42-3)28-17-25(22-37)16-26(18-28)23-46-33-21-30-29(20-32(33)43-4)35(41)40-31-9-7-6-8-27(31)19-34(40)38-30/h6-9,16-18,20-21,34,38H,10-15,19,22-24H2,1-5H3/t34-/m0/s1.

What are the key properties of (5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one?

(5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one has a molecular weight of 807.82 g/mol, XLogP of 7.44, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one is sourced from PubChem (CID 146333112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).