(7Z,14R,18R)-18-[6-(dimethylamino)-3-thiophen-2-ylquinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C37H46N6O7S — CID 11399887

About (7Z,14R,18R)-18-[6-(dimethylamino)-3-thiophen-2-ylquinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(7Z,14R,18R)-18-[6-(dimethylamino)-3-thiophen-2-ylquinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11399887) has the molecular formula C37H46N6O7S and a molecular weight of 718.88 g/mol. Its IUPAC name is (7Z,14R,18R)-18-[6-(dimethylamino)-3-thiophen-2-ylquinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (7Z,14R,18R)-18-[6-(dimethylamino)-3-thiophen-2-ylquinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11399887
• Molecular Formula: C37H46N6O7S
• Molecular Weight: 718.88 g/mol
• Exact Mass: 718.31
• IUPAC Name: (7Z,14R,18R)-18-[6-(dimethylamino)-3-thiophen-2-ylquinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CN(C)c1ccc2nc(O[C@@H]3CC4C(=O)NC5(C(=O)O)CC5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)c(-c3cccs3)nc2c1
• InChI: InChI=1S/C37H46N6O7S/c1-36(2,3)50-35(48)40-26-13-10-8-6-7-9-12-22-20-37(22,34(46)47)41-31(44)28-19-24(21-43(28)33(26)45)49-32-30(29-14-11-17-51-29)38-27-18-23(42(4)5)15-16-25(27)39-32/h9,11-12,14-18,22,24,26,28H,6-8,10,13,19-21H2,1-5H3,(H,40,48)(H,41,44)(H,46,47)/b12-9-/t22?,24-,26-,28?,37?/m1/s1
• InChIKey: UKFUUPCBGVKDLG-VQWZKYEDSA-N
• XLogP: 5.15
• TPSA: 163.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7Z,14R,18R)-18-[6-(dimethylamino)-3-thiophen-2-ylquinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11399887) is (7Z,14R,18R)-18-[6-(dimethylamino)-3-thiophen-2-ylquinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

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

The canonical SMILES for (7Z,14R,18R)-18-[6-(dimethylamino)-3-thiophen-2-ylquinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CN(C)c1ccc2nc(O[C@@H]3CC4C(=O)NC5(C(=O)O)CC5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)c(-c3cccs3)nc2c1.

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

The InChIKey is UKFUUPCBGVKDLG-VQWZKYEDSA-N. The full InChI is InChI=1S/C37H46N6O7S/c1-36(2,3)50-35(48)40-26-13-10-8-6-7-9-12-22-20-37(22,34(46)47)41-31(44)28-19-24(21-43(28)33(26)45)49-32-30(29-14-11-17-51-29)38-27-18-23(42(4)5)15-16-25(27)39-32/h9,11-12,14-18,22,24,26,28H,6-8,10,13,19-21H2,1-5H3,(H,40,48)(H,41,44)(H,46,47)/b12-9-/t22?,24-,26-,28?,37?/m1/s1.

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

(7Z,14R,18R)-18-[6-(dimethylamino)-3-thiophen-2-ylquinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 718.88 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,14R,18R)-18-[6-(dimethylamino)-3-thiophen-2-ylquinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11399887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).