3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one

C26H27N3O3 — CID 58824220

IUPAC3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one
SMILESCc1cc2ncn(Cc3ccccc3)c(=O)c2cc1OCN(CCO)Cc1ccccc1
InChIInChI=1S/C26H27N3O3/c1-20-14-24-23(26(31)29(18-27-24)17-22-10-6-3-7-11-22)15-25(20)32-19-28(12-13-30)16-21-8-4-2-5-9-21/h2-11,14-15,18,30H,12-13,16-17,19H2,1H3
InChIKeyYEIMPOFDLQSKDJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.58
Rot. Bonds9

About 3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one

3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one (PubChem CID 58824220) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one
PubChem CID58824220
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one
SMILESCc1cc2ncn(Cc3ccccc3)c(=O)c2cc1OCN(CCO)Cc1ccccc1
InChIInChI=1S/C26H27N3O3/c1-20-14-24-23(26(31)29(18-27-24)17-22-10-6-3-7-11-22)15-25(20)32-19-28(12-13-30)16-21-8-4-2-5-9-21/h2-11,14-15,18,30H,12-13,16-17,19H2,1H3
InChIKeyYEIMPOFDLQSKDJ-UHFFFAOYSA-N
XLogP3.58
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one?
The IUPAC name of 3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one (CID 58824220) is 3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one.
What is the SMILES notation for 3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one?
The canonical SMILES for 3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one is Cc1cc2ncn(Cc3ccccc3)c(=O)c2cc1OCN(CCO)Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one?
The InChIKey is YEIMPOFDLQSKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-20-14-24-23(26(31)29(18-27-24)17-22-10-6-3-7-11-22)15-25(20)32-19-28(12-13-30)16-21-8-4-2-5-9-21/h2-11,14-15,18,30H,12-13,16-17,19H2,1H3.
What are the key properties of 3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one?
3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one has a molecular weight of 429.52 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[[benzyl(2-hydroxyethyl)amino]methoxy]-7-methylquinazolin-4-one is sourced from PubChem (CID 58824220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).