(3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol

C16H14BrClN4O — CID 174164774

IUPAC(3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2cc(-n3ccnc3)c3ccc(Cl)c(Br)c3n2)C1
InChIInChI=1S/C16H14BrClN4O/c17-15-12(18)2-1-11-13(22-6-4-19-9-22)7-14(20-16(11)15)21-5-3-10(23)8-21/h1-2,4,6-7,9-10,23H,3,5,8H2/t10-/m0/s1
InChIKeyGLIUSUNNGDCKCM-JTQLQIEISA-N
MW393.67 g/mol
LogP3.41
Rot. Bonds2

About (3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol

(3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol (PubChem CID 174164774) has the molecular formula C16H14BrClN4O and a molecular weight of 393.67 g/mol. Its IUPAC name is (3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol
PubChem CID174164774
Molecular FormulaC16H14BrClN4O
Molecular Weight393.67 g/mol
Exact Mass392.00
IUPAC Name(3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2cc(-n3ccnc3)c3ccc(Cl)c(Br)c3n2)C1
InChIInChI=1S/C16H14BrClN4O/c17-15-12(18)2-1-11-13(22-6-4-19-9-22)7-14(20-16(11)15)21-5-3-10(23)8-21/h1-2,4,6-7,9-10,23H,3,5,8H2/t10-/m0/s1
InChIKeyGLIUSUNNGDCKCM-JTQLQIEISA-N
XLogP3.41
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.67
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol (CID 174164774) is (3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol is O[C@H]1CCN(c2cc(-n3ccnc3)c3ccc(Cl)c(Br)c3n2)C1.
What is the InChIKey of (3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol?
The InChIKey is GLIUSUNNGDCKCM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14BrClN4O/c17-15-12(18)2-1-11-13(22-6-4-19-9-22)7-14(20-16(11)15)21-5-3-10(23)8-21/h1-2,4,6-7,9-10,23H,3,5,8H2/t10-/m0/s1.
What are the key properties of (3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol?
(3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol has a molecular weight of 393.67 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(8-bromo-7-chloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 174164774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).