2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide

C31H32N4O2 — CID 59511794

IUPAC2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCCCC4)c3)cc2c1=O
InChIInChI=1S/C31H32N4O2/c1-2-16-32-29(36)22-35-30(24-11-5-3-6-12-24)33-28-15-14-26(20-27(28)31(35)37)25-13-9-10-23(19-25)21-34-17-7-4-8-18-34/h2-3,5-6,9-15,19-20H,1,4,7-8,16-18,21-22H2,(H,32,36)
InChIKeyUJQBLOIYPIIWLP-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.02
Rot. Bonds8

About 2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide

2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide (PubChem CID 59511794) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide
PubChem CID59511794
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCCCC4)c3)cc2c1=O
InChIInChI=1S/C31H32N4O2/c1-2-16-32-29(36)22-35-30(24-11-5-3-6-12-24)33-28-15-14-26(20-27(28)31(35)37)25-13-9-10-23(19-25)21-34-17-7-4-8-18-34/h2-3,5-6,9-15,19-20H,1,4,7-8,16-18,21-22H2,(H,32,36)
InChIKeyUJQBLOIYPIIWLP-UHFFFAOYSA-N
XLogP5.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide (CID 59511794) is 2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCCCC4)c3)cc2c1=O.
What is the InChIKey of 2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide?
The InChIKey is UJQBLOIYPIIWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-2-16-32-29(36)22-35-30(24-11-5-3-6-12-24)33-28-15-14-26(20-27(28)31(35)37)25-13-9-10-23(19-25)21-34-17-7-4-8-18-34/h2-3,5-6,9-15,19-20H,1,4,7-8,16-18,21-22H2,(H,32,36).
What are the key properties of 2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide?
2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide has a molecular weight of 492.62 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 59511794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).