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

C31H34N4O6S — CID 59497210

About (1S,4R,6R,7Z,18R)-18-[7-methoxy-2-(1,3-thiazol-4-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-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 59497210) has the molecular formula C31H34N4O6S and a molecular weight of 590.70 g/mol. Its IUPAC name is (1S,4R,6R,7Z,18R)-18-[7-methoxy-2-(1,3-thiazol-4-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-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 59497210
• Molecular Formula: C31H34N4O6S
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.22
• IUPAC Name: (1S,4R,6R,7Z,18R)-18-[7-methoxy-2-(1,3-thiazol-4-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(-c3cscn3)nc2c1
• InChI: InChI=1S/C31H34N4O6S/c1-40-20-10-11-22-23(12-20)33-24(25-17-42-18-32-25)14-27(22)41-21-13-26-29(37)34-31(30(38)39)15-19(31)8-6-4-2-3-5-7-9-28(36)35(26)16-21/h6,8,10-12,14,17-19,21,26H,2-5,7,9,13,15-16H2,1H3,(H,34,37)(H,38,39)/b8-6-/t19-,21+,26-,31+/m0/s1
• InChIKey: RSZGSEQLBSKRNY-PURYEXHVSA-N
• XLogP: 4.59
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	4.59
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-[7-methoxy-2-(1,3-thiazol-4-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-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 59497210) is (1S,4R,6R,7Z,18R)-18-[7-methoxy-2-(1,3-thiazol-4-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-[7-methoxy-2-(1,3-thiazol-4-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-[7-methoxy-2-(1,3-thiazol-4-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(-c3cscn3)nc2c1.

What is the InChIKey of (1S,4R,6R,7Z,18R)-18-[7-methoxy-2-(1,3-thiazol-4-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 RSZGSEQLBSKRNY-PURYEXHVSA-N. The full InChI is InChI=1S/C31H34N4O6S/c1-40-20-10-11-22-23(12-20)33-24(25-17-42-18-32-25)14-27(22)41-21-13-26-29(37)34-31(30(38)39)15-19(31)8-6-4-2-3-5-7-9-28(36)35(26)16-21/h6,8,10-12,14,17-19,21,26H,2-5,7,9,13,15-16H2,1H3,(H,34,37)(H,38,39)/b8-6-/t19-,21+,26-,31+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,18R)-18-[7-methoxy-2-(1,3-thiazol-4-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-[7-methoxy-2-(1,3-thiazol-4-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 590.70 g/mol, XLogP of 4.59, 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-[7-methoxy-2-(1,3-thiazol-4-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 59497210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).