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

C34H41BrN4O8 — CID 11973655

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

(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11973655) has the molecular formula C34H41BrN4O8 and a molecular weight of 713.63 g/mol. Its IUPAC name is (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-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,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11973655
• Molecular Formula: C34H41BrN4O8
• Molecular Weight: 713.63 g/mol
• Exact Mass: 712.21
• IUPAC Name: (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1cc(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)OC4CCCC4)CC(=O)N3C2)c2cccc(Br)c2n1
• InChI: InChI=1S/C34H41BrN4O8/c1-45-28-17-27(24-13-8-14-25(35)30(24)37-28)46-23-16-26-31(41)38-34(32(42)43)18-20(34)9-4-2-3-5-10-21(15-29(40)39(26)19-23)36-33(44)47-22-11-6-7-12-22/h4,8-9,13-14,17,20-23,26H,2-3,5-7,10-12,15-16,18-19H2,1H3,(H,36,44)(H,38,41)(H,42,43)/b9-4-/t20-,21-,23+,26-,34+/m0/s1
• InChIKey: WJIJZLGCMXOYNP-DXWDIPBWSA-N
• XLogP: 4.87
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.63
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-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,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11973655) is (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-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,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-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,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1cc(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)OC4CCCC4)CC(=O)N3C2)c2cccc(Br)c2n1.

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

The InChIKey is WJIJZLGCMXOYNP-DXWDIPBWSA-N. The full InChI is InChI=1S/C34H41BrN4O8/c1-45-28-17-27(24-13-8-14-25(35)30(24)37-28)46-23-16-26-31(41)38-34(32(42)43)18-20(34)9-4-2-3-5-10-21(15-29(40)39(26)19-23)36-33(44)47-22-11-6-7-12-22/h4,8-9,13-14,17,20-23,26H,2-3,5-7,10-12,15-16,18-19H2,1H3,(H,36,44)(H,38,41)(H,42,43)/b9-4-/t20-,21-,23+,26-,34+/m0/s1.

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

(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 713.63 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11973655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).