(7E)-18-[7-methoxy-8-methyl-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

C32H36N4O6S — CID 67318963

About (7E)-18-[7-methoxy-8-methyl-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

(7E)-18-[7-methoxy-8-methyl-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 67318963) has the molecular formula C32H36N4O6S and a molecular weight of 604.73 g/mol. Its IUPAC name is (7E)-18-[7-methoxy-8-methyl-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: (7E)-18-[7-methoxy-8-methyl-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: 67318963
• Molecular Formula: C32H36N4O6S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.24
• IUPAC Name: (7E)-18-[7-methoxy-8-methyl-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(OC3CC4C(=O)NC5(C(=O)O)CC5/C=C/CCCCCCC(=O)N4C3)cc(-c3nccs3)nc2c1C
• InChI: InChI=1S/C32H36N4O6S/c1-19-25(41-2)12-11-22-26(16-23(34-28(19)22)30-33-13-14-43-30)42-21-15-24-29(38)35-32(31(39)40)17-20(32)9-7-5-3-4-6-8-10-27(37)36(24)18-21/h7,9,11-14,16,20-21,24H,3-6,8,10,15,17-18H2,1-2H3,(H,35,38)(H,39,40)/b9-7+
• InChIKey: GUQCOHNGYSQIDT-VQHVLOKHSA-N
• XLogP: 4.89
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	4.89
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 (7E)-18-[7-methoxy-8-methyl-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 (7E)-18-[7-methoxy-8-methyl-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 67318963) is (7E)-18-[7-methoxy-8-methyl-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 (7E)-18-[7-methoxy-8-methyl-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 (7E)-18-[7-methoxy-8-methyl-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(OC3CC4C(=O)NC5(C(=O)O)CC5/C=C/CCCCCCC(=O)N4C3)cc(-c3nccs3)nc2c1C.

What is the InChIKey of (7E)-18-[7-methoxy-8-methyl-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 GUQCOHNGYSQIDT-VQHVLOKHSA-N. The full InChI is InChI=1S/C32H36N4O6S/c1-19-25(41-2)12-11-22-26(16-23(34-28(19)22)30-33-13-14-43-30)42-21-15-24-29(38)35-32(31(39)40)17-20(32)9-7-5-3-4-6-8-10-27(37)36(24)18-21/h7,9,11-14,16,20-21,24H,3-6,8,10,15,17-18H2,1-2H3,(H,35,38)(H,39,40)/b9-7+.

What are the key properties of (7E)-18-[7-methoxy-8-methyl-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?

(7E)-18-[7-methoxy-8-methyl-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 604.73 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-18-[7-methoxy-8-methyl-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 67318963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).