(R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide

C31H49N5O4SSi — CID 162506824

About (R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide (PubChem CID 162506824) has the molecular formula C31H49N5O4SSi and a molecular weight of 615.92 g/mol. Its IUPAC name is (R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 162506824
• Molecular Formula: C31H49N5O4SSi
• Molecular Weight: 615.92 g/mol
• Exact Mass: 615.33
• IUPAC Name: (R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide
• SMILES: CCC(=O)CCCCC[C@H](N[S@](=O)C(C)(C)C)c1nc(-c2cc3ccccc3nc2OC)nn1COCC[Si](C)(C)C
• InChI: InChI=1S/C31H49N5O4SSi/c1-9-24(37)16-11-10-12-18-27(35-41(38)31(2,3)4)29-33-28(34-36(29)22-40-19-20-42(6,7)8)25-21-23-15-13-14-17-26(23)32-30(25)39-5/h13-15,17,21,27,35H,9-12,16,18-20,22H2,1-8H3/t27-,41+/m0/s1
• InChIKey: HNVDWFFZSIEACS-AVCSGNNYSA-N
• XLogP: 6.84
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.92
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide (CID 162506824) is (R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide is CCC(=O)CCCCC[C@H](N[S@](=O)C(C)(C)C)c1nc(-c2cc3ccccc3nc2OC)nn1COCC[Si](C)(C)C.

What is the InChIKey of (R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide?

The InChIKey is HNVDWFFZSIEACS-AVCSGNNYSA-N. The full InChI is InChI=1S/C31H49N5O4SSi/c1-9-24(37)16-11-10-12-18-27(35-41(38)31(2,3)4)29-33-28(34-36(29)22-40-19-20-42(6,7)8)25-21-23-15-13-14-17-26(23)32-30(25)39-5/h13-15,17,21,27,35H,9-12,16,18-20,22H2,1-8H3/t27-,41+/m0/s1.

What are the key properties of (R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide has a molecular weight of 615.92 g/mol, XLogP of 6.84, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162506824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).