(R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide

C37H55N5O7SSi — CID 162464730

About (R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide (PubChem CID 162464730) has the molecular formula C37H55N5O7SSi and a molecular weight of 742.03 g/mol. Its IUPAC name is (R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 162464730
• Molecular Formula: C37H55N5O7SSi
• Molecular Weight: 742.03 g/mol
• Exact Mass: 741.36
• IUPAC Name: (R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide
• SMILES: CCn1ccc2cc(-c3cnc([C@H](CCCCCC4(c5ccon5)OCCO4)N[S@](=O)C(C)(C)C)n3COCC[Si](C)(C)C)c(OC)cc2c1=O
• InChI: InChI=1S/C37H55N5O7SSi/c1-9-41-17-14-27-23-29(32(45-5)24-28(27)35(41)43)31-25-38-34(42(31)26-46-21-22-51(6,7)8)30(40-50(44)36(2,3)4)13-11-10-12-16-37(47-19-20-48-37)33-15-18-49-39-33/h14-15,17-18,23-25,30,40H,9-13,16,19-22,26H2,1-8H3/t30-,50+/m0/s1
• InChIKey: HPGPGKXYKIOEAJ-SRKNALARSA-N
• XLogP: 7.14
• TPSA: 131.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.03
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide (CID 162464730) is (R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide is CCn1ccc2cc(-c3cnc([C@H](CCCCCC4(c5ccon5)OCCO4)N[S@](=O)C(C)(C)C)n3COCC[Si](C)(C)C)c(OC)cc2c1=O.

What is the InChIKey of (R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide?

The InChIKey is HPGPGKXYKIOEAJ-SRKNALARSA-N. The full InChI is InChI=1S/C37H55N5O7SSi/c1-9-41-17-14-27-23-29(32(45-5)24-28(27)35(41)43)31-25-38-34(42(31)26-46-21-22-51(6,7)8)30(40-50(44)36(2,3)4)13-11-10-12-16-37(47-19-20-48-37)33-15-18-49-39-33/h14-15,17-18,23-25,30,40H,9-13,16,19-22,26H2,1-8H3/t30-,50+/m0/s1.

What are the key properties of (R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide has a molecular weight of 742.03 g/mol, XLogP of 7.14, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162464730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).