(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C34H41ClN4O9 — CID 11342923

About (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11342923) has the molecular formula C34H41ClN4O9 and a molecular weight of 685.17 g/mol. Its IUPAC name is (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11342923
• Molecular Formula: C34H41ClN4O9
• Molecular Weight: 685.17 g/mol
• Exact Mass: 684.26
• IUPAC Name: (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCC[C@H](NC(=O)O[C@@H]4CCOC4)CC(=O)N3C2)c2cccc(Cl)c2n1
• InChI: InChI=1S/C34H41ClN4O9/c1-2-46-28-16-27(24-10-7-11-25(35)30(24)37-28)47-23-15-26-31(41)38-34(32(42)43)17-20(34)8-5-3-4-6-9-21(14-29(40)39(26)18-23)36-33(44)48-22-12-13-45-19-22/h5,7-8,10-11,16,20-23,26H,2-4,6,9,12-15,17-19H2,1H3,(H,36,44)(H,38,41)(H,42,43)/b8-5-/t20-,21+,22-,23-,26+,34-/m1/s1
• InChIKey: NWLZLWZNHLUTIN-WJSLUIRGSA-N
• XLogP: 4.00
• TPSA: 165.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.17
LogP ≤ 5	4.00
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,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11342923) is (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCC[C@H](NC(=O)O[C@@H]4CCOC4)CC(=O)N3C2)c2cccc(Cl)c2n1.

What is the InChIKey of (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is NWLZLWZNHLUTIN-WJSLUIRGSA-N. The full InChI is InChI=1S/C34H41ClN4O9/c1-2-46-28-16-27(24-10-7-11-25(35)30(24)37-28)47-23-15-26-31(41)38-34(32(42)43)17-20(34)8-5-3-4-6-9-21(14-29(40)39(26)18-23)36-33(44)48-22-12-13-45-19-22/h5,7-8,10-11,16,20-23,26H,2-4,6,9,12-15,17-19H2,1H3,(H,36,44)(H,38,41)(H,42,43)/b8-5-/t20-,21+,22-,23-,26+,34-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 685.17 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11342923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).