(1S,4R,6R,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C45H60N6O9S — CID 58530228

About (1S,4R,6R,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58530228) has the molecular formula C45H60N6O9S and a molecular weight of 861.07 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-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)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58530228
• Molecular Formula: C45H60N6O9S
• Molecular Weight: 861.07 g/mol
• Exact Mass: 860.41
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-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)c5ccn(CC(C)C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C
• InChI: InChI=1S/C45H60N6O9S/c1-27(2)25-50-20-17-33(48-50)41(53)46-34-14-12-10-8-9-11-13-30-23-45(30,43(55)49-61(56,57)44(6)18-19-44)24-36(52)35-21-31(26-51(35)42(34)54)60-38-22-39(59-28(3)4)47-40-29(5)37(58-7)16-15-32(38)40/h11,13,15-17,20,22,27-28,30-31,34-35H,8-10,12,14,18-19,21,23-26H2,1-7H3,(H,46,53)(H,49,55)/b13-11-/t30-,31+,34-,35-,45+/m0/s1
• InChIKey: XWETWLYBAIWMAO-OLUSWWICSA-N
• XLogP: 5.82
• TPSA: 188.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.07
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-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)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58530228) is (1S,4R,6R,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-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)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-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)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-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)c5ccn(CC(C)C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is XWETWLYBAIWMAO-OLUSWWICSA-N. The full InChI is InChI=1S/C45H60N6O9S/c1-27(2)25-50-20-17-33(48-50)41(53)46-34-14-12-10-8-9-11-13-30-23-45(30,43(55)49-61(56,57)44(6)18-19-44)24-36(52)35-21-31(26-51(35)42(34)54)60-38-22-39(59-28(3)4)47-40-29(5)37(58-7)16-15-32(38)40/h11,13,15-17,20,22,27-28,30-31,34-35H,8-10,12,14,18-19,21,23-26H2,1-7H3,(H,46,53)(H,49,55)/b13-11-/t30-,31+,34-,35-,45+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 861.07 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58530228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).