18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C35H42ClN5O7S — CID 123376638

About 18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 123376638) has the molecular formula C35H42ClN5O7S and a molecular weight of 712.27 g/mol. Its IUPAC name is 18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

• Compound Name: 18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• PubChem CID: 123376638
• Molecular Formula: C35H42ClN5O7S
• Molecular Weight: 712.27 g/mol
• Exact Mass: 711.25
• IUPAC Name: 18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1CCCCCCCC2CC2(C(=O)O)NC(=O)C2CC(Oc3nc4cc(Cl)ccc4nc3-c3cccs3)CN2C1=O
• InChI: InChI=1S/C35H42ClN5O7S/c1-34(2,3)48-33(46)39-24-11-8-6-4-5-7-10-20-18-35(20,32(44)45)40-29(42)26-17-22(19-41(26)31(24)43)47-30-28(27-12-9-15-49-27)37-23-14-13-21(36)16-25(23)38-30/h9,12-16,20,22,24,26H,4-8,10-11,17-19H2,1-3H3,(H,39,46)(H,40,42)(H,44,45)
• InChIKey: OUHCAAYIZVGJSP-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.27
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The IUPAC name of 18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 123376638) is 18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

What is the SMILES notation for 18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The canonical SMILES for 18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is CC(C)(C)OC(=O)NC1CCCCCCCC2CC2(C(=O)O)NC(=O)C2CC(Oc3nc4cc(Cl)ccc4nc3-c3cccs3)CN2C1=O.

What is the InChIKey of 18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The InChIKey is OUHCAAYIZVGJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN5O7S/c1-34(2,3)48-33(46)39-24-11-8-6-4-5-7-10-20-18-35(20,32(44)45)40-29(42)26-17-22(19-41(26)31(24)43)47-30-28(27-12-9-15-49-27)37-23-14-13-21(36)16-25(23)38-30/h9,12-16,20,22,24,26H,4-8,10-11,17-19H2,1-3H3,(H,39,46)(H,40,42)(H,44,45).

What are the key properties of 18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 712.27 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 123376638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).