(1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C33H42N4O8 — CID 20842580

About (1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 20842580) has the molecular formula C33H42N4O8 and a molecular weight of 622.72 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 20842580
• Molecular Formula: C33H42N4O8
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.30
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)ccnc2c1
• InChI: InChI=1S/C33H42N4O8/c1-32(2,3)45-31(42)35-24-11-9-7-5-6-8-10-20-18-33(20,30(40)41)36-28(38)26-17-22(19-37(26)29(24)39)44-27-14-15-34-25-16-21(43-4)12-13-23(25)27/h8,10,12-16,20,22,24,26H,5-7,9,11,17-19H2,1-4H3,(H,35,42)(H,36,38)(H,40,41)/b10-8-/t20-,22-,24+,26+,33-/m1/s1
• InChIKey: NKBBQMKXBXDZTM-RHBYLHKYSA-N
• XLogP: 3.96
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
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,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 20842580) is (1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)ccnc2c1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is NKBBQMKXBXDZTM-RHBYLHKYSA-N. The full InChI is InChI=1S/C33H42N4O8/c1-32(2,3)45-31(42)35-24-11-9-7-5-6-8-10-20-18-33(20,30(40)41)36-28(38)26-17-22(19-37(26)29(24)39)44-27-14-15-34-25-16-21(43-4)12-13-23(25)27/h8,10,12-16,20,22,24,26H,5-7,9,11,17-19H2,1-4H3,(H,35,42)(H,36,38)(H,40,41)/b10-8-/t20-,22-,24+,26+,33-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 622.72 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 20842580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).