(1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C42H53ClN2O11 — CID 162074601

About (1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 162074601) has the molecular formula C42H53ClN2O11 and a molecular weight of 797.34 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 162074601
• Molecular Formula: C42H53ClN2O11
• Molecular Weight: 797.34 g/mol
• Exact Mass: 796.33
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)O)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4C[C@@H]5C[C@@H]5C4)C(=O)N3C2)c2ccc(OCC(OC)OC)c(Cl)c2n1
• InChI: InChI=1S/C42H53ClN2O11/c1-4-53-35-19-34(30-12-13-33(38(43)39(30)44-35)54-23-37(51-2)52-3)55-29-18-31-32(46)21-42(41(49)50)20-27(42)11-9-7-5-6-8-10-24(40(48)45(31)22-29)17-36(47)56-28-15-25-14-26(25)16-28/h9,11-13,19,24-29,31,37H,4-8,10,14-18,20-23H2,1-3H3,(H,49,50)/b11-9-/t24-,25-,26+,27-,28?,29-,31+,42-/m1/s1
• InChIKey: IQUJNXFBRXMUPJ-JHXGRWSASA-N
• XLogP: 6.55
• TPSA: 160.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.34
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 162074601) is (1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)O)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4C[C@@H]5C[C@@H]5C4)C(=O)N3C2)c2ccc(OCC(OC)OC)c(Cl)c2n1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is IQUJNXFBRXMUPJ-JHXGRWSASA-N. The full InChI is InChI=1S/C42H53ClN2O11/c1-4-53-35-19-34(30-12-13-33(38(43)39(30)44-35)54-23-37(51-2)52-3)55-29-18-31-32(46)21-42(41(49)50)20-27(42)11-9-7-5-6-8-10-24(40(48)45(31)22-29)17-36(47)56-28-15-25-14-26(25)16-28/h9,11-13,19,24-29,31,37H,4-8,10,14-18,20-23H2,1-3H3,(H,49,50)/b11-9-/t24-,25-,26+,27-,28?,29-,31+,42-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 797.34 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 162074601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).