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

C22H25N3O2 — CID 11682068

IUPAC2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C22H25N3O2/c1-17-23-21-8-3-2-7-20(21)22(26)25(17)18-9-11-19(12-10-18)27-16-6-15-24-13-4-5-14-24/h2-3,7-12H,4-6,13-16H2,1H3
InChIKeyPEXQMYKPVANJKN-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.56
Rot. Bonds6

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

2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one (PubChem CID 11682068) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
PubChem CID11682068
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C22H25N3O2/c1-17-23-21-8-3-2-7-20(21)22(26)25(17)18-9-11-19(12-10-18)27-16-6-15-24-13-4-5-14-24/h2-3,7-12H,4-6,13-16H2,1H3
InChIKeyPEXQMYKPVANJKN-UHFFFAOYSA-N
XLogP3.56
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.56
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 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one (CID 11682068) is 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The InChIKey is PEXQMYKPVANJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-17-23-21-8-3-2-7-20(21)22(26)25(17)18-9-11-19(12-10-18)27-16-6-15-24-13-4-5-14-24/h2-3,7-12H,4-6,13-16H2,1H3.
What are the key properties of 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one has a molecular weight of 363.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 11682068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).