17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid

C35H44N4O6S — CID 66871611

About 17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid

17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid (PubChem CID 66871611) has the molecular formula C35H44N4O6S and a molecular weight of 648.83 g/mol. Its IUPAC name is 17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: 17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid
• PubChem CID: 66871611
• Molecular Formula: C35H44N4O6S
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.30
• IUPAC Name: 17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(OC3CC4C(=O)NC(C(=O)O)CCC=CCCCCN(C)C(=O)C4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C35H44N4O6S/c1-20(2)28-19-46-33(38-28)27-18-30(23-13-14-29(44-5)21(3)31(23)36-27)45-22-16-24-25(17-22)34(41)39(4)15-11-9-7-6-8-10-12-26(35(42)43)37-32(24)40/h6,8,13-14,18-20,22,24-26H,7,9-12,15-17H2,1-5H3,(H,37,40)(H,42,43)
• InChIKey: ULLCHCVAWLVJDB-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	6.12
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 17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid?

The IUPAC name of 17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid (CID 66871611) is 17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid.

What is the SMILES notation for 17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid?

The canonical SMILES for 17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid is COc1ccc2c(OC3CC4C(=O)NC(C(=O)O)CCC=CCCCCN(C)C(=O)C4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of 17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid?

The InChIKey is ULLCHCVAWLVJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O6S/c1-20(2)28-19-46-33(38-28)27-18-30(23-13-14-29(44-5)21(3)31(23)36-27)45-22-16-24-25(17-22)34(41)39(4)15-11-9-7-6-8-10-12-26(35(42)43)37-32(24)40/h6,8,13-14,18-20,22,24-26H,7,9-12,15-17H2,1-5H3,(H,37,40)(H,42,43).

What are the key properties of 17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid?

17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid has a molecular weight of 648.83 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 66871611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).