[1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium

C36H50F3N4O9+ — CID 87517049

IUPAC[1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium
SMILESCCOc1cc(OC2CC(C(=O)NC3(C(=O)OC)CC3CC)N(C(=O)C(C(C)(C)C)[N+](C)(C)C(=O)OCC(F)(F)F)C2)c2ccc(OC)c(C)c2n1
InChIInChI=1S/C36H49F3N4O9/c1-11-21-17-35(21,32(46)49-10)41-30(44)24-15-22(52-26-16-27(50-12-2)40-28-20(3)25(48-9)14-13-23(26)28)18-42(24)31(45)29(34(4,5)6)43(7,8)33(47)51-19-36(37,38)39/h13-14,16,21-22,24,29H,11-12,15,17-19H2,1-10H3/p+1
InChIKeySATSUSVRSBEUBT-UHFFFAOYSA-O
MW739.81 g/mol
LogP4.95
Rot. Bonds12

About [1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium

[1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium (PubChem CID 87517049) has the molecular formula C36H50F3N4O9+ and a molecular weight of 739.81 g/mol. Its IUPAC name is [1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium.

Molecular Properties

Compound Name[1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium
PubChem CID87517049
Molecular FormulaC36H50F3N4O9+
Molecular Weight739.81 g/mol
Exact Mass739.35
IUPAC Name[1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium
SMILESCCOc1cc(OC2CC(C(=O)NC3(C(=O)OC)CC3CC)N(C(=O)C(C(C)(C)C)[N+](C)(C)C(=O)OCC(F)(F)F)C2)c2ccc(OC)c(C)c2n1
InChIInChI=1S/C36H49F3N4O9/c1-11-21-17-35(21,32(46)49-10)41-30(44)24-15-22(52-26-16-27(50-12-2)40-28-20(3)25(48-9)14-13-23(26)28)18-42(24)31(45)29(34(4,5)6)43(7,8)33(47)51-19-36(37,38)39/h13-14,16,21-22,24,29H,11-12,15,17-19H2,1-10H3/p+1
InChIKeySATSUSVRSBEUBT-UHFFFAOYSA-O
XLogP4.95
TPSA142.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.81
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium?
The IUPAC name of [1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium (CID 87517049) is [1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium.
What is the SMILES notation for [1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium?
The canonical SMILES for [1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium is CCOc1cc(OC2CC(C(=O)NC3(C(=O)OC)CC3CC)N(C(=O)C(C(C)(C)C)[N+](C)(C)C(=O)OCC(F)(F)F)C2)c2ccc(OC)c(C)c2n1.
What is the InChIKey of [1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium?
The InChIKey is SATSUSVRSBEUBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H49F3N4O9/c1-11-21-17-35(21,32(46)49-10)41-30(44)24-15-22(52-26-16-27(50-12-2)40-28-20(3)25(48-9)14-13-23(26)28)18-42(24)31(45)29(34(4,5)6)43(7,8)33(47)51-19-36(37,38)39/h13-14,16,21-22,24,29H,11-12,15,17-19H2,1-10H3/p+1.
What are the key properties of [1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium?
[1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium has a molecular weight of 739.81 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium is sourced from PubChem (CID 87517049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).