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

C31H33BrN4O6S — CID 59497191

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

(1S,4R,6R,7Z,18R)-18-[8-bromo-7-methoxy-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 59497191) has the molecular formula C31H33BrN4O6S and a molecular weight of 669.60 g/mol. Its IUPAC name is (1S,4R,6R,7Z,18R)-18-[8-bromo-7-methoxy-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-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,18R)-18-[8-bromo-7-methoxy-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 59497191
• Molecular Formula: C31H33BrN4O6S
• Molecular Weight: 669.60 g/mol
• Exact Mass: 668.13
• IUPAC Name: (1S,4R,6R,7Z,18R)-18-[8-bromo-7-methoxy-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCCCC(=O)N4C3)cc(-c3nccs3)nc2c1Br
• InChI: InChI=1S/C31H33BrN4O6S/c1-41-23-11-10-20-24(15-21(29-33-12-13-43-29)34-27(20)26(23)32)42-19-14-22-28(38)35-31(30(39)40)16-18(31)8-6-4-2-3-5-7-9-25(37)36(22)17-19/h6,8,10-13,15,18-19,22H,2-5,7,9,14,16-17H2,1H3,(H,35,38)(H,39,40)/b8-6-/t18-,19+,22-,31+/m0/s1
• InChIKey: JDBXSAQBKNQFEW-VTHCXGDPSA-N
• XLogP: 5.35
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
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,18R)-18-[8-bromo-7-methoxy-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-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,18R)-18-[8-bromo-7-methoxy-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 59497191) is (1S,4R,6R,7Z,18R)-18-[8-bromo-7-methoxy-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-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,18R)-18-[8-bromo-7-methoxy-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-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,18R)-18-[8-bromo-7-methoxy-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCCCC(=O)N4C3)cc(-c3nccs3)nc2c1Br.

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

The InChIKey is JDBXSAQBKNQFEW-VTHCXGDPSA-N. The full InChI is InChI=1S/C31H33BrN4O6S/c1-41-23-11-10-20-24(15-21(29-33-12-13-43-29)34-27(20)26(23)32)42-19-14-22-28(38)35-31(30(39)40)16-18(31)8-6-4-2-3-5-7-9-25(37)36(22)17-19/h6,8,10-13,15,18-19,22H,2-5,7,9,14,16-17H2,1H3,(H,35,38)(H,39,40)/b8-6-/t18-,19+,22-,31+/m0/s1.

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

(1S,4R,6R,7Z,18R)-18-[8-bromo-7-methoxy-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 669.60 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,18R)-18-[8-bromo-7-methoxy-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 59497191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).