imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane

C23H25N3OS — CID 135153648

IUPACimino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccnc2ccc(C3=NC(C)(C)C(C)(C)c4ccccc43)cc12
InChIInChI=1S/C23H25N3OS/c1-22(2)18-9-7-6-8-16(18)21(26-23(22,3)4)15-10-11-19-17(14-15)20(12-13-25-19)28(5,24)27/h6-14,24H,1-5H3
InChIKeyOUBKDMKFUDJLBZ-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.18
Rot. Bonds2

About imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane

imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane (PubChem CID 135153648) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane
PubChem CID135153648
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Nameimino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccnc2ccc(C3=NC(C)(C)C(C)(C)c4ccccc43)cc12
InChIInChI=1S/C23H25N3OS/c1-22(2)18-9-7-6-8-16(18)21(26-23(22,3)4)15-10-11-19-17(14-15)20(12-13-25-19)28(5,24)27/h6-14,24H,1-5H3
InChIKeyOUBKDMKFUDJLBZ-UHFFFAOYSA-N
XLogP5.18
TPSA66.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane?
The IUPAC name of imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane (CID 135153648) is imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane.
What is the SMILES notation for imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane?
The canonical SMILES for imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane is [H]N=S(C)(=O)c1ccnc2ccc(C3=NC(C)(C)C(C)(C)c4ccccc43)cc12.
What is the InChIKey of imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane?
The InChIKey is OUBKDMKFUDJLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-22(2)18-9-7-6-8-16(18)21(26-23(22,3)4)15-10-11-19-17(14-15)20(12-13-25-19)28(5,24)27/h6-14,24H,1-5H3.
What are the key properties of imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane?
imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane has a molecular weight of 391.54 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane is sourced from PubChem (CID 135153648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).