1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane

C37H48BCl2N5O2 — CID 178049674

About 1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane

1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane (PubChem CID 178049674) has the molecular formula C37H48BCl2N5O2 and a molecular weight of 676.54 g/mol. Its IUPAC name is 1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane.

Molecular Properties

• Compound Name: 1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane
• PubChem CID: 178049674
• Molecular Formula: C37H48BCl2N5O2
• Molecular Weight: 676.54 g/mol
• Exact Mass: 675.33
• IUPAC Name: 1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane
• SMILES: COC.N#CB1CCN(C(/C=C/CCC=O)=C/C(=C\CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c2cc(Cl)cc(Cl)c2)CC1
• InChI: InChI=1S/C35H42BCl2N5O.C2H6O/c37-31-21-30(22-32(38)24-31)29(23-34(6-2-1-3-20-44)43-18-13-36(26-39)14-19-43)12-17-42-16-11-27(25-42)7-9-33-10-8-28-5-4-15-40-35(28)41-33;1-3-2/h2,6,8,10,12,20-24,27H,1,3-5,7,9,11,13-19,25H2,(H,40,41);1-2H3/b6-2+,29-12+,34-23+;/t27-;/m1./s1
• InChIKey: GOXUQDDEQRBGKL-KRIIRGHHSA-N
• XLogP: 7.64
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.54
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane?

The IUPAC name of 1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane (CID 178049674) is 1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane.

What is the SMILES notation for 1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane?

The canonical SMILES for 1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane is COC.N#CB1CCN(C(/C=C/CCC=O)=C/C(=C\CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c2cc(Cl)cc(Cl)c2)CC1.

What is the InChIKey of 1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane?

The InChIKey is GOXUQDDEQRBGKL-KRIIRGHHSA-N. The full InChI is InChI=1S/C35H42BCl2N5O.C2H6O/c37-31-21-30(22-32(38)24-31)29(23-34(6-2-1-3-20-44)43-18-13-36(26-39)14-19-43)12-17-42-16-11-27(25-42)7-9-33-10-8-28-5-4-15-40-35(28)41-33;1-3-2/h2,6,8,10,12,20-24,27H,1,3-5,7,9,11,13-19,25H2,(H,40,41);1-2H3/b6-2+,29-12+,34-23+;/t27-;/m1./s1.

What are the key properties of 1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane?

1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane has a molecular weight of 676.54 g/mol, XLogP of 7.64, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane is sourced from PubChem (CID 178049674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).