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

C38H48N4O9S — CID 158707271

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

(1S,4R,6S,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 158707271) has the molecular formula C38H48N4O9S and a molecular weight of 736.89 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 158707271
• Molecular Formula: C38H48N4O9S
• Molecular Weight: 736.89 g/mol
• Exact Mass: 736.31
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-(2-oxoethylideneamino)-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](/N=C/C=O)C(=O)N3C2)c2ccc(OC)c(C)c2n1
• InChI: InChI=1S/C38H48N4O9S/c1-5-50-33-20-32(27-13-14-31(49-4)24(2)34(27)40-33)51-26-19-29-30(44)22-38(36(46)41-52(47,48)37(3)15-16-37)21-25(38)11-9-7-6-8-10-12-28(39-17-18-43)35(45)42(29)23-26/h9,11,13-14,17-18,20,25-26,28-29H,5-8,10,12,15-16,19,21-23H2,1-4H3,(H,41,46)/b11-9-,39-17+/t25-,26-,28+,29+,38-/m1/s1
• InChIKey: SVROOAWVXMCXNU-NFRSDEDGSA-N
• XLogP: 4.42
• TPSA: 170.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.89
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 158707271) is (1S,4R,6S,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-(2-oxoethylideneamino)-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](/N=C/C=O)C(=O)N3C2)c2ccc(OC)c(C)c2n1.

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

The InChIKey is SVROOAWVXMCXNU-NFRSDEDGSA-N. The full InChI is InChI=1S/C38H48N4O9S/c1-5-50-33-20-32(27-13-14-31(49-4)24(2)34(27)40-33)51-26-19-29-30(44)22-38(36(46)41-52(47,48)37(3)15-16-37)21-25(38)11-9-7-6-8-10-12-28(39-17-18-43)35(45)42(29)23-26/h9,11,13-14,17-18,20,25-26,28-29H,5-8,10,12,15-16,19,21-23H2,1-4H3,(H,41,46)/b11-9-,39-17+/t25-,26-,28+,29+,38-/m1/s1.

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

(1S,4R,6S,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 736.89 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 158707271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).