2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide

C31H34N4O5 — CID 166631273

IUPAC2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC(=O)Nc4ccc(N5CCCCC5)cc4)c(C)c3)nc2c1
InChIInChI=1S/C31H34N4O5/c1-19-14-21(30-33-25-16-24(38-3)17-26(39-4)28(25)31(37)34-30)15-20(2)29(19)40-18-27(36)32-22-8-10-23(11-9-22)35-12-6-5-7-13-35/h8-11,14-17H,5-7,12-13,18H2,1-4H3,(H,32,36)(H,33,34,37)
InChIKeyJFFLKKRAIXOHMF-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.23
Rot. Bonds8

About 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide

2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 166631273) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID166631273
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC(=O)Nc4ccc(N5CCCCC5)cc4)c(C)c3)nc2c1
InChIInChI=1S/C31H34N4O5/c1-19-14-21(30-33-25-16-24(38-3)17-26(39-4)28(25)31(37)34-30)15-20(2)29(19)40-18-27(36)32-22-8-10-23(11-9-22)35-12-6-5-7-13-35/h8-11,14-17H,5-7,12-13,18H2,1-4H3,(H,32,36)(H,33,34,37)
InChIKeyJFFLKKRAIXOHMF-UHFFFAOYSA-N
XLogP5.23
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide (CID 166631273) is 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC(=O)Nc4ccc(N5CCCCC5)cc4)c(C)c3)nc2c1.
What is the InChIKey of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is JFFLKKRAIXOHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-19-14-21(30-33-25-16-24(38-3)17-26(39-4)28(25)31(37)34-30)15-20(2)29(19)40-18-27(36)32-22-8-10-23(11-9-22)35-12-6-5-7-13-35/h8-11,14-17H,5-7,12-13,18H2,1-4H3,(H,32,36)(H,33,34,37).
What are the key properties of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 542.64 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 166631273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).