[[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium

C22H33BrN2O4S — CID 174051639

IUPAC[[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium
SMILESCCN1Cc2c(cc(Br)cc2[C@H](CCC2OCCCO2)N[S+]([O-])C(C)(C)C)CC1=O
InChIInChI=1S/C22H33BrN2O4S/c1-5-25-14-18-15(12-20(25)26)11-16(23)13-17(18)19(24-30(27)22(2,3)4)7-8-21-28-9-6-10-29-21/h11,13,19,21,24H,5-10,12,14H2,1-4H3/t19-,30?/m0/s1
InChIKeyUYSHIOMACFMJOR-QUZMYUOTSA-N
MW501.49 g/mol
LogP3.99
Rot. Bonds7

About [[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium

[[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174051639) has the molecular formula C22H33BrN2O4S and a molecular weight of 501.49 g/mol. Its IUPAC name is [[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium
PubChem CID174051639
Molecular FormulaC22H33BrN2O4S
Molecular Weight501.49 g/mol
Exact Mass500.13
IUPAC Name[[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium
SMILESCCN1Cc2c(cc(Br)cc2[C@H](CCC2OCCCO2)N[S+]([O-])C(C)(C)C)CC1=O
InChIInChI=1S/C22H33BrN2O4S/c1-5-25-14-18-15(12-20(25)26)11-16(23)13-17(18)19(24-30(27)22(2,3)4)7-8-21-28-9-6-10-29-21/h11,13,19,21,24H,5-10,12,14H2,1-4H3/t19-,30?/m0/s1
InChIKeyUYSHIOMACFMJOR-QUZMYUOTSA-N
XLogP3.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]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 [[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium (CID 174051639) is [[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium is CCN1Cc2c(cc(Br)cc2[C@H](CCC2OCCCO2)N[S+]([O-])C(C)(C)C)CC1=O.
What is the InChIKey of [[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is UYSHIOMACFMJOR-QUZMYUOTSA-N. The full InChI is InChI=1S/C22H33BrN2O4S/c1-5-25-14-18-15(12-20(25)26)11-16(23)13-17(18)19(24-30(27)22(2,3)4)7-8-21-28-9-6-10-29-21/h11,13,19,21,24H,5-10,12,14H2,1-4H3/t19-,30?/m0/s1.
What are the key properties of [[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium?
[[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 501.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174051639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).