methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C36H41N3O6 — CID 123715086

About methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 123715086) has the molecular formula C36H41N3O6 and a molecular weight of 611.74 g/mol. Its IUPAC name is methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 123715086
• Molecular Formula: C36H41N3O6
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.30
• IUPAC Name: methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: COC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4cc(-c5ccccc5)nc5cc(OC)ccc45)CN3C(=O)[C@@H](N)CCCCC/C=C\[C@@H]1C2
• InChI: InChI=1S/C36H41N3O6/c1-43-25-15-16-27-30(17-25)38-29(23-11-7-6-8-12-23)19-33(27)45-26-18-31-32(40)21-36(35(42)44-2)20-24(36)13-9-4-3-5-10-14-28(37)34(41)39(31)22-26/h6-9,11-13,15-17,19,24,26,28,31H,3-5,10,14,18,20-22,37H2,1-2H3/b13-9-/t24-,26-,28+,31+,36-/m1/s1
• InChIKey: TYDQDNAHUJNUMS-CTNSMVLTSA-N
• XLogP: 5.24
• TPSA: 121.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
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 methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 123715086) is methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is COC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4cc(-c5ccccc5)nc5cc(OC)ccc45)CN3C(=O)[C@@H](N)CCCCC/C=C\[C@@H]1C2.

What is the InChIKey of methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is TYDQDNAHUJNUMS-CTNSMVLTSA-N. The full InChI is InChI=1S/C36H41N3O6/c1-43-25-15-16-27-30(17-25)38-29(23-11-7-6-8-12-23)19-33(27)45-26-18-31-32(40)21-36(35(42)44-2)20-24(36)13-9-4-3-5-10-14-28(37)34(41)39(31)22-26/h6-9,11-13,15-17,19,24,26,28,31H,3-5,10,14,18,20-22,37H2,1-2H3/b13-9-/t24-,26-,28+,31+,36-/m1/s1.

What are the key properties of methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 611.74 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 123715086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).