[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite

C39H55N9O6 — CID 168983189

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite (PubChem CID 168983189) has the molecular formula C39H55N9O6 and a molecular weight of 745.93 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite
• PubChem CID: 168983189
• Molecular Formula: C39H55N9O6
• Molecular Weight: 745.93 g/mol
• Exact Mass: 745.43
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)CON=O)c2cc(-c3nc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)no3)ccc21
• InChI: InChI=1S/C39H55N9O6/c1-10-47-31-16-15-26(20-28(31)29(22-39(5,6)23-53-45-51)35(47)27-14-13-17-40-33(27)25(4)52-9)37-43-32(44-54-37)21-30(38(50)48-19-12-11-18-41-48)42-36(49)34(24(2)3)46(7)8/h13-17,20,24-25,30,34,41H,10-12,18-19,21-23H2,1-9H3,(H,42,49)
• InChIKey: KOVFOWSPBUZKEF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 169.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.93
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite (CID 168983189) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)CON=O)c2cc(-c3nc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)no3)ccc21.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite?

The InChIKey is KOVFOWSPBUZKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N9O6/c1-10-47-31-16-15-26(20-28(31)29(22-39(5,6)23-53-45-51)35(47)27-14-13-17-40-33(27)25(4)52-9)37-43-32(44-54-37)21-30(38(50)48-19-12-11-18-41-48)42-36(49)34(24(2)3)46(7)8/h13-17,20,24-25,30,34,41H,10-12,18-19,21-23H2,1-9H3,(H,42,49).

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite has a molecular weight of 745.93 g/mol, XLogP of 5.49, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,2,4-oxadiazol-5-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite is sourced from PubChem (CID 168983189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).