(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C43H48N4O7S2 — CID 123805854

About (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123805854) has the molecular formula C43H48N4O7S2 and a molecular weight of 797.01 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 123805854
• Molecular Formula: C43H48N4O7S2
• Molecular Weight: 797.01 g/mol
• Exact Mass: 796.30
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2nc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](Cc5ccccc5)C(=O)N4C3)c(-c3cccs3)nc2c1
• InChI: InChI=1S/C43H48N4O7S2/c1-42(19-20-42)56(51,52)46-41(50)43-25-30(43)15-10-5-3-4-9-14-29(22-28-12-7-6-8-13-28)40(49)47-27-32(24-35(47)36(48)26-43)54-39-38(37-16-11-21-55-37)44-34-23-31(53-2)17-18-33(34)45-39/h6-8,10-13,15-18,21,23,29-30,32,35H,3-5,9,14,19-20,22,24-27H2,1-2H3,(H,46,50)/b15-10-/t29-,30-,32-,35+,43-/m1/s1
• InChIKey: FCAYLJCXTIPKOZ-DOGZKRRASA-N
• XLogP: 7.06
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.01
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
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 (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123805854) is (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2nc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](Cc5ccccc5)C(=O)N4C3)c(-c3cccs3)nc2c1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is FCAYLJCXTIPKOZ-DOGZKRRASA-N. The full InChI is InChI=1S/C43H48N4O7S2/c1-42(19-20-42)56(51,52)46-41(50)43-25-30(43)15-10-5-3-4-9-14-29(22-28-12-7-6-8-13-28)40(49)47-27-32(24-35(47)36(48)26-43)54-39-38(37-16-11-21-55-37)44-34-23-31(53-2)17-18-33(34)45-39/h6-8,10-13,15-18,21,23,29-30,32,35H,3-5,9,14,19-20,22,24-27H2,1-2H3,(H,46,50)/b15-10-/t29-,30-,32-,35+,43-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 797.01 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123805854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).