(1S,4R,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C41H55N5O9S — CID 58530291

About (1S,4R,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58530291) has the molecular formula C41H55N5O9S and a molecular weight of 793.98 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-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,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58530291
• Molecular Formula: C41H55N5O9S
• Molecular Weight: 793.98 g/mol
• Exact Mass: 793.37
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(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](NC(=O)N5CCC5)C(=O)N4C3)cc(OC(C)C)nc2c1C
• InChI: InChI=1S/C41H55N5O9S/c1-25(2)54-35-21-34(29-14-15-33(53-5)26(3)36(29)43-35)55-28-20-31-32(47)23-41(38(49)44-56(51,52)40(4)16-17-40)22-27(41)12-9-7-6-8-10-13-30(37(48)46(31)24-28)42-39(50)45-18-11-19-45/h9,12,14-15,21,25,27-28,30-31H,6-8,10-11,13,16-20,22-24H2,1-5H3,(H,42,50)(H,44,49)/b12-9-/t27-,28+,30-,31-,41+/m0/s1
• InChIKey: VNNQQQLKIMTYKA-IRUCYPNQSA-N
• XLogP: 4.96
• TPSA: 173.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.98
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
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,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-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,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58530291) is (1S,4R,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-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,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-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,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(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](NC(=O)N5CCC5)C(=O)N4C3)cc(OC(C)C)nc2c1C.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is VNNQQQLKIMTYKA-IRUCYPNQSA-N. The full InChI is InChI=1S/C41H55N5O9S/c1-25(2)54-35-21-34(29-14-15-33(53-5)26(3)36(29)43-35)55-28-20-31-32(47)23-41(38(49)44-56(51,52)40(4)16-17-40)22-27(41)12-9-7-6-8-10-13-30(37(48)46(31)24-28)42-39(50)45-18-11-19-45/h9,12,14-15,21,25,27-28,30-31H,6-8,10-11,13,16-20,22-24H2,1-5H3,(H,42,50)(H,44,49)/b12-9-/t27-,28+,30-,31-,41+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-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 793.98 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-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 58530291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).