3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one

C28H29N3O2 — CID 44563063

IUPAC3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1-c1ccccc1
InChIInChI=1S/C28H29N3O2/c32-28-25-12-5-6-13-26(25)29-27(31(28)23-10-3-1-4-11-23)22-14-16-24(17-15-22)33-21-9-20-30-18-7-2-8-19-30/h1,3-6,10-17H,2,7-9,18-21H2
InChIKeyMDGOMXLQCXHZJE-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.31
Rot. Bonds7

About 3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one

3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one (PubChem CID 44563063) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
PubChem CID44563063
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1-c1ccccc1
InChIInChI=1S/C28H29N3O2/c32-28-25-12-5-6-13-26(25)29-27(31(28)23-10-3-1-4-11-23)22-14-16-24(17-15-22)33-21-9-20-30-18-7-2-8-19-30/h1,3-6,10-17H,2,7-9,18-21H2
InChIKeyMDGOMXLQCXHZJE-UHFFFAOYSA-N
XLogP5.31
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The IUPAC name of 3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one (CID 44563063) is 3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The InChIKey is MDGOMXLQCXHZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c32-28-25-12-5-6-13-26(25)29-27(31(28)23-10-3-1-4-11-23)22-14-16-24(17-15-22)33-21-9-20-30-18-7-2-8-19-30/h1,3-6,10-17H,2,7-9,18-21H2.
What are the key properties of 3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one?
3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one has a molecular weight of 439.56 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 44563063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).