(1S,4R,6R,7Z,14S,18R)-14-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C39H53N5O9S — CID 58530191

About (1S,4R,6R,7Z,14S,18R)-14-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-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-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58530191) has the molecular formula C39H53N5O9S and a molecular weight of 767.95 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-14-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-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-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58530191
• Molecular Formula: C39H53N5O9S
• Molecular Weight: 767.95 g/mol
• Exact Mass: 767.36
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-14-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)N(C)C)C(=O)N3C2)c2ccc(OC)c(C)c2n1
• InChI: InChI=1S/C39H53N5O9S/c1-7-52-33-20-32(27-15-16-31(51-6)24(2)34(27)41-33)53-26-19-29-30(45)22-39(36(47)42-54(49,50)38(3)17-18-38)21-25(39)13-11-9-8-10-12-14-28(35(46)44(29)23-26)40-37(48)43(4)5/h11,13,15-16,20,25-26,28-29H,7-10,12,14,17-19,21-23H2,1-6H3,(H,40,48)(H,42,47)/b13-11-/t25-,26+,28-,29-,39+/m0/s1
• InChIKey: CKVMHNQUBQQIDT-USJZQLICSA-N
• XLogP: 4.42
• TPSA: 173.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.95
LogP ≤ 5	4.42
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-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-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-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58530191) is (1S,4R,6R,7Z,14S,18R)-14-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-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-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-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-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)N(C)C)C(=O)N3C2)c2ccc(OC)c(C)c2n1.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-14-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-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 CKVMHNQUBQQIDT-USJZQLICSA-N. The full InChI is InChI=1S/C39H53N5O9S/c1-7-52-33-20-32(27-15-16-31(51-6)24(2)34(27)41-33)53-26-19-29-30(45)22-39(36(47)42-54(49,50)38(3)17-18-38)21-25(39)13-11-9-8-10-12-14-28(35(46)44(29)23-26)40-37(48)43(4)5/h11,13,15-16,20,25-26,28-29H,7-10,12,14,17-19,21-23H2,1-6H3,(H,40,48)(H,42,47)/b13-11-/t25-,26+,28-,29-,39+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-14-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-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-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-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 767.95 g/mol, XLogP of 4.42, 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-(dimethylcarbamoylamino)-18-(2-ethoxy-7-methoxy-8-methylquinolin-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 58530191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).