[3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C41H54N6O7S — CID 166144145

About [3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166144145) has the molecular formula C41H54N6O7S and a molecular weight of 774.98 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166144145
• Molecular Formula: C41H54N6O7S
• Molecular Weight: 774.98 g/mol
• Exact Mass: 774.38
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(NS(=O)N4CCOCC4)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C41H54N6O7S/c1-6-46-37-12-11-30(24-34(37)35(25-41(3,4)26-54-27-48)39(46)33-10-9-13-42-38(33)28(2)52-5)31-20-29(21-32(49)23-31)22-36(40(50)47-15-8-7-14-43-47)44-55(51)45-16-18-53-19-17-45/h9-13,20-21,23-24,27-28,36,43-44,49H,6-8,14-19,22,25-26H2,1-5H3
• InChIKey: UHWCKRBNHLTNPD-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 147.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.98
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166144145) is [3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(NS(=O)N4CCOCC4)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is UHWCKRBNHLTNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N6O7S/c1-6-46-37-12-11-30(24-34(37)35(25-41(3,4)26-54-27-48)39(46)33-10-9-13-42-38(33)28(2)52-5)31-20-29(21-32(49)23-31)22-36(40(50)47-15-8-7-14-43-47)44-55(51)45-16-18-53-19-17-45/h9-13,20-21,23-24,27-28,36,43-44,49H,6-8,14-19,22,25-26H2,1-5H3.

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 774.98 g/mol, XLogP of 5.08, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166144145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).