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

C21H23N3O2 — CID 44578389

IUPAC3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1-c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C21H23N3O2/c25-21-19-6-1-2-7-20(19)22-16-24(21)17-8-10-18(11-9-17)26-15-5-14-23-12-3-4-13-23/h1-2,6-11,16H,3-5,12-15H2
InChIKeyFMTBFJSXJKNLPI-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.25
Rot. Bonds6

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

3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one (PubChem CID 44578389) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
PubChem CID44578389
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1-c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C21H23N3O2/c25-21-19-6-1-2-7-20(19)22-16-24(21)17-8-10-18(11-9-17)26-15-5-14-23-12-3-4-13-23/h1-2,6-11,16H,3-5,12-15H2
InChIKeyFMTBFJSXJKNLPI-UHFFFAOYSA-N
XLogP3.25
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.25
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-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The IUPAC name of 3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one (CID 44578389) is 3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one is O=c1c2ccccc2ncn1-c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The InChIKey is FMTBFJSXJKNLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-21-19-6-1-2-7-20(19)22-16-24(21)17-8-10-18(11-9-17)26-15-5-14-23-12-3-4-13-23/h1-2,6-11,16H,3-5,12-15H2.
What are the key properties of 3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one has a molecular weight of 349.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 44578389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).