[3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite

C35H51N7O5S — CID 168983442

About [3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite

[3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite (PubChem CID 168983442) has the molecular formula C35H51N7O5S and a molecular weight of 681.90 g/mol. Its IUPAC name is [3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite.

Molecular Properties

• Compound Name: [3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite
• PubChem CID: 168983442
• Molecular Formula: C35H51N7O5S
• Molecular Weight: 681.90 g/mol
• Exact Mass: 681.37
• IUPAC Name: [3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite
• SMILES: C=C(C(N)CC1CN(c2ccc3c(c2)c(CC(C)(C)CON=O)c(-c2cccnc2C(C)OC)n3CC)CCS1(=O)=O)N1CCCCN1
• InChI: InChI=1S/C35H51N7O5S/c1-7-41-32-13-12-26(40-17-18-48(44,45)27(22-40)20-31(36)24(2)42-16-9-8-15-38-42)19-29(32)30(21-35(4,5)23-47-39-43)34(41)28-11-10-14-37-33(28)25(3)46-6/h10-14,19,25,27,31,38H,2,7-9,15-18,20-23,36H2,1,3-6H3
• InChIKey: SJNYWOIXKOWBDU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 144.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.90
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite?

The IUPAC name of [3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite (CID 168983442) is [3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite.

What is the SMILES notation for [3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite?

The canonical SMILES for [3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite is C=C(C(N)CC1CN(c2ccc3c(c2)c(CC(C)(C)CON=O)c(-c2cccnc2C(C)OC)n3CC)CCS1(=O)=O)N1CCCCN1.

What is the InChIKey of [3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite?

The InChIKey is SJNYWOIXKOWBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N7O5S/c1-7-41-32-13-12-26(40-17-18-48(44,45)27(22-40)20-31(36)24(2)42-16-9-8-15-38-42)19-29(32)30(21-35(4,5)23-47-39-43)34(41)28-11-10-14-37-33(28)25(3)46-6/h10-14,19,25,27,31,38H,2,7-9,15-18,20-23,36H2,1,3-6H3.

What are the key properties of [3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite?

[3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite has a molecular weight of 681.90 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite is sourced from PubChem (CID 168983442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).