6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride

C17H23BrClN3O3 — CID 161081269

IUPAC6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride
SMILESCc1cc(Br)cc2c(=O)n(C[C@@H](O)C[C@H]3NCCC[C@@H]3O)cnc12.Cl
InChIInChI=1S/C17H22BrN3O3.ClH/c1-10-5-11(18)6-13-16(10)20-9-21(17(13)24)8-12(22)7-14-15(23)3-2-4-19-14;/h5-6,9,12,14-15,19,22-23H,2-4,7-8H2,1H3;1H/t12-,14+,15-;/m0./s1
InChIKeyUVORXMFUFKGRFH-DWGNNRDYSA-N
MW432.75 g/mol
LogP1.75
Rot. Bonds4

About 6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride

6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride (PubChem CID 161081269) has the molecular formula C17H23BrClN3O3 and a molecular weight of 432.75 g/mol. Its IUPAC name is 6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride
PubChem CID161081269
Molecular FormulaC17H23BrClN3O3
Molecular Weight432.75 g/mol
Exact Mass431.06
IUPAC Name6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride
SMILESCc1cc(Br)cc2c(=O)n(C[C@@H](O)C[C@H]3NCCC[C@@H]3O)cnc12.Cl
InChIInChI=1S/C17H22BrN3O3.ClH/c1-10-5-11(18)6-13-16(10)20-9-21(17(13)24)8-12(22)7-14-15(23)3-2-4-19-14;/h5-6,9,12,14-15,19,22-23H,2-4,7-8H2,1H3;1H/t12-,14+,15-;/m0./s1
InChIKeyUVORXMFUFKGRFH-DWGNNRDYSA-N
XLogP1.75
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.75
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride?
The IUPAC name of 6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride (CID 161081269) is 6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride.
What is the SMILES notation for 6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride?
The canonical SMILES for 6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride is Cc1cc(Br)cc2c(=O)n(C[C@@H](O)C[C@H]3NCCC[C@@H]3O)cnc12.Cl.
What is the InChIKey of 6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride?
The InChIKey is UVORXMFUFKGRFH-DWGNNRDYSA-N. The full InChI is InChI=1S/C17H22BrN3O3.ClH/c1-10-5-11(18)6-13-16(10)20-9-21(17(13)24)8-12(22)7-14-15(23)3-2-4-19-14;/h5-6,9,12,14-15,19,22-23H,2-4,7-8H2,1H3;1H/t12-,14+,15-;/m0./s1.
What are the key properties of 6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride?
6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride has a molecular weight of 432.75 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride is sourced from PubChem (CID 161081269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).