[[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium

C23H33BrN2O3S — CID 175022732

IUPAC[[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)OC(=O)C(CC(C)(C)C)(N[S+]([O-])C(C)(C)C)c1ccc2ncc(Br)cc2c1
InChIInChI=1S/C23H33BrN2O3S/c1-15(2)29-20(27)23(14-21(3,4)5,26-30(28)22(6,7)8)17-9-10-19-16(11-17)12-18(24)13-25-19/h9-13,15,26H,14H2,1-8H3
InChIKeyFOUYTVBJBFBPLE-UHFFFAOYSA-N
MW497.50 g/mol
LogP5.63
Rot. Bonds6

About [[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium

[[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175022732) has the molecular formula C23H33BrN2O3S and a molecular weight of 497.50 g/mol. Its IUPAC name is [[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium
PubChem CID175022732
Molecular FormulaC23H33BrN2O3S
Molecular Weight497.50 g/mol
Exact Mass496.14
IUPAC Name[[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)OC(=O)C(CC(C)(C)C)(N[S+]([O-])C(C)(C)C)c1ccc2ncc(Br)cc2c1
InChIInChI=1S/C23H33BrN2O3S/c1-15(2)29-20(27)23(14-21(3,4)5,26-30(28)22(6,7)8)17-9-10-19-16(11-17)12-18(24)13-25-19/h9-13,15,26H,14H2,1-8H3
InChIKeyFOUYTVBJBFBPLE-UHFFFAOYSA-N
XLogP5.63
TPSA74.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium (CID 175022732) is [[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium is CC(C)OC(=O)C(CC(C)(C)C)(N[S+]([O-])C(C)(C)C)c1ccc2ncc(Br)cc2c1.
What is the InChIKey of [[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is FOUYTVBJBFBPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN2O3S/c1-15(2)29-20(27)23(14-21(3,4)5,26-30(28)22(6,7)8)17-9-10-19-16(11-17)12-18(24)13-25-19/h9-13,15,26H,14H2,1-8H3.
What are the key properties of [[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium?
[[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 497.50 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175022732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).