(1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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

C40H50N6O7 — CID 25010118

About (1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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

(1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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 25010118) has the molecular formula C40H50N6O7 and a molecular weight of 726.88 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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: (1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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: 25010118
• Molecular Formula: C40H50N6O7
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.37
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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: CCN(Cc1ccccc1)c1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)O)C[C@@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C40H50N6O7/c1-5-45(24-26-16-10-9-11-17-26)33-35(42-30-20-15-14-19-29(30)41-33)52-28-22-32-34(47)44-40(37(49)50)23-27(40)18-12-7-6-8-13-21-31(36(48)46(32)25-28)43-38(51)53-39(2,3)4/h9-12,14-20,27-28,31-32H,5-8,13,21-25H2,1-4H3,(H,43,51)(H,44,47)(H,49,50)/b18-12-/t27-,28+,31-,32-,40+/m0/s1
• InChIKey: XFQDHVGTAVKCCF-HPBGEYGBSA-N
• XLogP: 5.38
• TPSA: 163.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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 (1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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 25010118) is (1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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 (1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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 (1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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 CCN(Cc1ccccc1)c1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)O)C[C@@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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 XFQDHVGTAVKCCF-HPBGEYGBSA-N. The full InChI is InChI=1S/C40H50N6O7/c1-5-45(24-26-16-10-9-11-17-26)33-35(42-30-20-15-14-19-29(30)41-33)52-28-22-32-34(47)44-40(37(49)50)23-27(40)18-12-7-6-8-13-21-31(36(48)46(32)25-28)43-38(51)53-39(2,3)4/h9-12,14-20,27-28,31-32H,5-8,13,21-25H2,1-4H3,(H,43,51)(H,44,47)(H,49,50)/b18-12-/t27-,28+,31-,32-,40+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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?

(1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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 726.88 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-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 25010118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).