[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C23H28N3O5+ — CID 135767674

About [(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135767674) has the molecular formula C23H28N3O5+ and a molecular weight of 426.49 g/mol. Its IUPAC name is [(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• PubChem CID: 135767674
• Molecular Formula: C23H28N3O5+
• Molecular Weight: 426.49 g/mol
• Exact Mass: 426.20
• IUPAC Name: [(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• SMILES: CC[NH+](Cc1nc2ccccc2c(=O)[nH]1)C[C@@H](O)COc1ccc(C(C)=O)cc1OC
• InChI: InChI=1S/C23H27N3O5/c1-4-26(13-22-24-19-8-6-5-7-18(19)23(29)25-22)12-17(28)14-31-20-10-9-16(15(2)27)11-21(20)30-3/h5-11,17,28H,4,12-14H2,1-3H3,(H,24,25,29)/p+1/t17-/m1/s1
• InChIKey: HJMSCMWFFNWLIA-QGZVFWFLSA-O
• XLogP: 0.98
• TPSA: 105.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.49
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The IUPAC name of [(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135767674) is [(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

What is the SMILES notation for [(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The canonical SMILES for [(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is CC[NH+](Cc1nc2ccccc2c(=O)[nH]1)C[C@@H](O)COc1ccc(C(C)=O)cc1OC.

What is the InChIKey of [(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The InChIKey is HJMSCMWFFNWLIA-QGZVFWFLSA-O. The full InChI is InChI=1S/C23H27N3O5/c1-4-26(13-22-24-19-8-6-5-7-18(19)23(29)25-22)12-17(28)14-31-20-10-9-16(15(2)27)11-21(20)30-3/h5-11,17,28H,4,12-14H2,1-3H3,(H,24,25,29)/p+1/t17-/m1/s1.

What are the key properties of [(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 426.49 g/mol, XLogP of 0.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135767674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).