3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one

C16H21N3O3 — CID 142014714

IUPAC3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one
SMILESCC(O)(Cn1cnc2ccccc2c1=O)O[C@@H]1CCCNC1
InChIInChI=1S/C16H21N3O3/c1-16(21,22-12-5-4-8-17-9-12)10-19-11-18-14-7-3-2-6-13(14)15(19)20/h2-3,6-7,11-12,17,21H,4-5,8-10H2,1H3/t12-,16?/m1/s1
InChIKeySHCAQGSJCRKQDW-ZGTOLYCTSA-N
MW303.36 g/mol
LogP0.87
Rot. Bonds4

About 3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one

3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one (PubChem CID 142014714) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one
PubChem CID142014714
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one
SMILESCC(O)(Cn1cnc2ccccc2c1=O)O[C@@H]1CCCNC1
InChIInChI=1S/C16H21N3O3/c1-16(21,22-12-5-4-8-17-9-12)10-19-11-18-14-7-3-2-6-13(14)15(19)20/h2-3,6-7,11-12,17,21H,4-5,8-10H2,1H3/t12-,16?/m1/s1
InChIKeySHCAQGSJCRKQDW-ZGTOLYCTSA-N
XLogP0.87
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one?
The IUPAC name of 3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one (CID 142014714) is 3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one?
The canonical SMILES for 3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one is CC(O)(Cn1cnc2ccccc2c1=O)O[C@@H]1CCCNC1.
What is the InChIKey of 3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one?
The InChIKey is SHCAQGSJCRKQDW-ZGTOLYCTSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(21,22-12-5-4-8-17-9-12)10-19-11-18-14-7-3-2-6-13(14)15(19)20/h2-3,6-7,11-12,17,21H,4-5,8-10H2,1H3/t12-,16?/m1/s1.
What are the key properties of 3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one?
3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one has a molecular weight of 303.36 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-[(3R)-piperidin-3-yl]oxypropyl]quinazolin-4-one is sourced from PubChem (CID 142014714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).