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

C35H46N6O8 — CID 15975103

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

(7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(3-morpholin-4-ylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 15975103) has the molecular formula C35H46N6O8 and a molecular weight of 678.79 g/mol. Its IUPAC name is (7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(3-morpholin-4-ylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(3-morpholin-4-ylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 15975103
• Molecular Formula: C35H46N6O8
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.34
• IUPAC Name: (7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(3-morpholin-4-ylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3N3CCOCC3)CN2C1=O
• InChI: InChI=1S/C35H46N6O8/c1-34(2,3)49-33(46)38-26-14-8-6-4-5-7-11-22-20-35(22,32(44)45)39-29(42)27-19-23(21-41(27)31(26)43)48-30-28(40-15-17-47-18-16-40)36-24-12-9-10-13-25(24)37-30/h7,9-13,22-23,26-27H,4-6,8,14-21H2,1-3H3,(H,38,46)(H,39,42)(H,44,45)/b11-7-/t22?,23-,26+,27?,35?/m1/s1
• InChIKey: OXVWETABAPJOQH-KXMOVHEESA-N
• XLogP: 3.19
• TPSA: 172.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(3-morpholin-4-ylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 15975103) is (7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(3-morpholin-4-ylquinoxalin-2-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 (7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(3-morpholin-4-ylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(3-morpholin-4-ylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3N3CCOCC3)CN2C1=O.

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

The InChIKey is OXVWETABAPJOQH-KXMOVHEESA-N. The full InChI is InChI=1S/C35H46N6O8/c1-34(2,3)49-33(46)38-26-14-8-6-4-5-7-11-22-20-35(22,32(44)45)39-29(42)27-19-23(21-41(27)31(26)43)48-30-28(40-15-17-47-18-16-40)36-24-12-9-10-13-25(24)37-30/h7,9-13,22-23,26-27H,4-6,8,14-21H2,1-3H3,(H,38,46)(H,39,42)(H,44,45)/b11-7-/t22?,23-,26+,27?,35?/m1/s1.

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

(7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(3-morpholin-4-ylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 678.79 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(3-morpholin-4-ylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 15975103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).