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

C23H27N3O2 — CID 11625039

IUPAC3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESCc1cc(OCCCN2CCCC2)ccc1-c1nc2ccccc2c(=O)n1C
InChIInChI=1S/C23H27N3O2/c1-17-16-18(28-15-7-14-26-12-5-6-13-26)10-11-19(17)22-24-21-9-4-3-8-20(21)23(27)25(22)2/h3-4,8-11,16H,5-7,12-15H2,1-2H3
InChIKeyNISKVOBSJDCCGH-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.77
Rot. Bonds6

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

3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one (PubChem CID 11625039) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
PubChem CID11625039
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESCc1cc(OCCCN2CCCC2)ccc1-c1nc2ccccc2c(=O)n1C
InChIInChI=1S/C23H27N3O2/c1-17-16-18(28-15-7-14-26-12-5-6-13-26)10-11-19(17)22-24-21-9-4-3-8-20(21)23(27)25(22)2/h3-4,8-11,16H,5-7,12-15H2,1-2H3
InChIKeyNISKVOBSJDCCGH-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one (CID 11625039) is 3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one is Cc1cc(OCCCN2CCCC2)ccc1-c1nc2ccccc2c(=O)n1C.
What is the InChIKey of 3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The InChIKey is NISKVOBSJDCCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-17-16-18(28-15-7-14-26-12-5-6-13-26)10-11-19(17)22-24-21-9-4-3-8-20(21)23(27)25(22)2/h3-4,8-11,16H,5-7,12-15H2,1-2H3.
What are the key properties of 3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one has a molecular weight of 377.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 11625039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).