3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one

C24H29N3O2 — CID 24512406

IUPAC3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccc(N3CCCCC3)cc2)N1CC1CCCO1
InChIInChI=1S/C24H29N3O2/c28-24-21-8-2-3-9-22(21)25-23(27(24)17-20-7-6-16-29-20)18-10-12-19(13-11-18)26-14-4-1-5-15-26/h2-3,8-13,20,23,25H,1,4-7,14-17H2
InChIKeyLQJLEXJHUWFUEM-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.42
Rot. Bonds4

About 3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one

3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 24512406) has the molecular formula C24H29N3O2 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID24512406
Molecular FormulaC24H29N3O2
Molecular Weight391.51 g/mol
Exact Mass391.23
IUPAC Name3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccc(N3CCCCC3)cc2)N1CC1CCCO1
InChIInChI=1S/C24H29N3O2/c28-24-21-8-2-3-9-22(21)25-23(27(24)17-20-7-6-16-29-20)18-10-12-19(13-11-18)26-14-4-1-5-15-26/h2-3,8-13,20,23,25H,1,4-7,14-17H2
InChIKeyLQJLEXJHUWFUEM-UHFFFAOYSA-N
XLogP4.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one (CID 24512406) is 3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2ccc(N3CCCCC3)cc2)N1CC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is LQJLEXJHUWFUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c28-24-21-8-2-3-9-22(21)25-23(27(24)17-20-7-6-16-29-20)18-10-12-19(13-11-18)26-14-4-1-5-15-26/h2-3,8-13,20,23,25H,1,4-7,14-17H2.
What are the key properties of 3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one?
3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 391.51 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 24512406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).