2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one

C23H27N3O2 — CID 11646541

IUPAC2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESCc1ccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c2c1
InChIInChI=1S/C23H27N3O2/c1-17-6-11-22-21(16-17)23(27)26(18(2)24-22)19-7-9-20(10-8-19)28-15-5-14-25-12-3-4-13-25/h6-11,16H,3-5,12-15H2,1-2H3
InChIKeyWZRDTUYSOKIWCB-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.87
Rot. Bonds6

About 2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one

2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one (PubChem CID 11646541) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
PubChem CID11646541
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESCc1ccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c2c1
InChIInChI=1S/C23H27N3O2/c1-17-6-11-22-21(16-17)23(27)26(18(2)24-22)19-7-9-20(10-8-19)28-15-5-14-25-12-3-4-13-25/h6-11,16H,3-5,12-15H2,1-2H3
InChIKeyWZRDTUYSOKIWCB-UHFFFAOYSA-N
XLogP3.87
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.87
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 2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The IUPAC name of 2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one (CID 11646541) is 2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one is Cc1ccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c2c1.
What is the InChIKey of 2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The InChIKey is WZRDTUYSOKIWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-17-6-11-22-21(16-17)23(27)26(18(2)24-22)19-7-9-20(10-8-19)28-15-5-14-25-12-3-4-13-25/h6-11,16H,3-5,12-15H2,1-2H3.
What are the key properties of 2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one has a molecular weight of 377.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 11646541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).