(1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

C36H37NO5Se — CID 139265122

IUPAC(1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESCOC(C[Se]c1ccccc1CN1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21)c1ccccc1
InChIInChI=1S/C36H37NO5Se/c1-38-31(25-13-5-2-6-14-25)24-43-32-20-12-11-19-28(32)21-37-29-22-39-35(26-15-7-3-8-16-26)41-33(29)34-30(37)23-40-36(42-34)27-17-9-4-10-18-27/h2-20,29-31,33-36H,21-24H2,1H3/t29-,30-,31?,33+,34+,35?,36?/m0/s1
InChIKeyHMZREGXWEKGRQJ-DHQMDQQDSA-N
MW642.65 g/mol
LogP5.60
Rot. Bonds9

About (1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

(1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 139265122) has the molecular formula C36H37NO5Se and a molecular weight of 642.65 g/mol. Its IUPAC name is (1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name(1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
PubChem CID139265122
Molecular FormulaC36H37NO5Se
Molecular Weight642.65 g/mol
Exact Mass643.18
IUPAC Name(1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESCOC(C[Se]c1ccccc1CN1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21)c1ccccc1
InChIInChI=1S/C36H37NO5Se/c1-38-31(25-13-5-2-6-14-25)24-43-32-20-12-11-19-28(32)21-37-29-22-39-35(26-15-7-3-8-16-26)41-33(29)34-30(37)23-40-36(42-34)27-17-9-4-10-18-27/h2-20,29-31,33-36H,21-24H2,1H3/t29-,30-,31?,33+,34+,35?,36?/m0/s1
InChIKeyHMZREGXWEKGRQJ-DHQMDQQDSA-N
XLogP5.60
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of (1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (CID 139265122) is (1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for (1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for (1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is COC(C[Se]c1ccccc1CN1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21)c1ccccc1.
What is the InChIKey of (1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is HMZREGXWEKGRQJ-DHQMDQQDSA-N. The full InChI is InChI=1S/C36H37NO5Se/c1-38-31(25-13-5-2-6-14-25)24-43-32-20-12-11-19-28(32)21-37-29-22-39-35(26-15-7-3-8-16-26)41-33(29)34-30(37)23-40-36(42-34)27-17-9-4-10-18-27/h2-20,29-31,33-36H,21-24H2,1H3/t29-,30-,31?,33+,34+,35?,36?/m0/s1.
What are the key properties of (1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
(1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 642.65 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,9S)-8-[[2-(2-methoxy-2-phenylethyl)selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 139265122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).