3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one

C23H27N3O3 — CID 101467130

IUPAC3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H27N3O3/c27-18(14-26-16-25-20-10-5-4-9-19(20)23(26)28)13-21-22(11-6-12-24-21)29-15-17-7-2-1-3-8-17/h1-5,7-10,16,18,21-22,24,27H,6,11-15H2/t18-,21-,22+/m1/s1
InChIKeySQUVKXZYQBWWTK-QIJUGHKUSA-N
MW393.49 g/mol
LogP2.48
Rot. Bonds7

About 3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one

3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one (PubChem CID 101467130) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one
PubChem CID101467130
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H27N3O3/c27-18(14-26-16-25-20-10-5-4-9-19(20)23(26)28)13-21-22(11-6-12-24-21)29-15-17-7-2-1-3-8-17/h1-5,7-10,16,18,21-22,24,27H,6,11-15H2/t18-,21-,22+/m1/s1
InChIKeySQUVKXZYQBWWTK-QIJUGHKUSA-N
XLogP2.48
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one?
The IUPAC name of 3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one (CID 101467130) is 3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one?
The canonical SMILES for 3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one is O=c1c2ccccc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one?
The InChIKey is SQUVKXZYQBWWTK-QIJUGHKUSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-18(14-26-16-25-20-10-5-4-9-19(20)23(26)28)13-21-22(11-6-12-24-21)29-15-17-7-2-1-3-8-17/h1-5,7-10,16,18,21-22,24,27H,6,11-15H2/t18-,21-,22+/m1/s1.
What are the key properties of 3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one?
3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one has a molecular weight of 393.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 101467130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).