7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one

C23H24N6O3 — CID 68687558

IUPAC7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one
SMILESO=C1NCc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIInChI=1S/C23H24N6O3/c30-20(14-32-17-6-2-1-3-7-17)29-11-5-4-8-19(29)22-26-21(27-28-22)15-9-10-16-13-24-23(31)25-18(16)12-15/h1-3,6-7,9-10,12,19H,4-5,8,11,13-14H2,(H2,24,25,31)(H,26,27,28)/t19-/m1/s1
InChIKeyQPDWSFSZLFQLSM-LJQANCHMSA-N
MW432.48 g/mol
LogP3.24
Rot. Bonds5

About 7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one

7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one (PubChem CID 68687558) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one.

Molecular Properties

Compound Name7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one
PubChem CID68687558
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one
SMILESO=C1NCc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIInChI=1S/C23H24N6O3/c30-20(14-32-17-6-2-1-3-7-17)29-11-5-4-8-19(29)22-26-21(27-28-22)15-9-10-16-13-24-23(31)25-18(16)12-15/h1-3,6-7,9-10,12,19H,4-5,8,11,13-14H2,(H2,24,25,31)(H,26,27,28)/t19-/m1/s1
InChIKeyQPDWSFSZLFQLSM-LJQANCHMSA-N
XLogP3.24
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one?
The IUPAC name of 7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one (CID 68687558) is 7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one.
What is the SMILES notation for 7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one?
The canonical SMILES for 7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one is O=C1NCc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1.
What is the InChIKey of 7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one?
The InChIKey is QPDWSFSZLFQLSM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24N6O3/c30-20(14-32-17-6-2-1-3-7-17)29-11-5-4-8-19(29)22-26-21(27-28-22)15-9-10-16-13-24-23(31)25-18(16)12-15/h1-3,6-7,9-10,12,19H,4-5,8,11,13-14H2,(H2,24,25,31)(H,26,27,28)/t19-/m1/s1.
What are the key properties of 7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one?
7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one has a molecular weight of 432.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinazolin-2-one is sourced from PubChem (CID 68687558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).