(2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol

C21H28N4O2S — CID 126467706

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol
SMILESCSc1ccc2cc(CN[C@H](CO)Cc3cnc[nH]3)c(OCC(C)C)nc2c1
InChIInChI=1S/C21H28N4O2S/c1-14(2)12-27-21-16(6-15-4-5-19(28-3)8-20(15)25-21)9-23-18(11-26)7-17-10-22-13-24-17/h4-6,8,10,13-14,18,23,26H,7,9,11-12H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeyGFBJREBTLAXCLZ-SFHVURJKSA-N
MW400.55 g/mol
LogP3.41
Rot. Bonds10

About (2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol

(2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol (PubChem CID 126467706) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol
PubChem CID126467706
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol
SMILESCSc1ccc2cc(CN[C@H](CO)Cc3cnc[nH]3)c(OCC(C)C)nc2c1
InChIInChI=1S/C21H28N4O2S/c1-14(2)12-27-21-16(6-15-4-5-19(28-3)8-20(15)25-21)9-23-18(11-26)7-17-10-22-13-24-17/h4-6,8,10,13-14,18,23,26H,7,9,11-12H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeyGFBJREBTLAXCLZ-SFHVURJKSA-N
XLogP3.41
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol (CID 126467706) is (2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol is CSc1ccc2cc(CN[C@H](CO)Cc3cnc[nH]3)c(OCC(C)C)nc2c1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol?
The InChIKey is GFBJREBTLAXCLZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-14(2)12-27-21-16(6-15-4-5-19(28-3)8-20(15)25-21)9-23-18(11-26)7-17-10-22-13-24-17/h4-6,8,10,13-14,18,23,26H,7,9,11-12H2,1-3H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol?
(2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol has a molecular weight of 400.55 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methylamino]propan-1-ol is sourced from PubChem (CID 126467706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).