3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one

C31H26N4O2 — CID 58499196

IUPAC3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one
SMILESO=C(CC/C=C/c1ccc2nc(Cc3ccccc3)ncc2c1)c1cccn(Cc2cccnc2)c1=O
InChIInChI=1S/C31H26N4O2/c36-29(27-12-7-17-35(31(27)37)22-25-11-6-16-32-20-25)13-5-4-10-24-14-15-28-26(18-24)21-33-30(34-28)19-23-8-2-1-3-9-23/h1-4,6-12,14-18,20-21H,5,13,19,22H2/b10-4+
InChIKeyUKNQKXQPBHIIIH-ONNFQVAWSA-N
MW486.58 g/mol
LogP5.50
Rot. Bonds9

About 3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one

3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one (PubChem CID 58499196) has the molecular formula C31H26N4O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one
PubChem CID58499196
Molecular FormulaC31H26N4O2
Molecular Weight486.58 g/mol
Exact Mass486.21
IUPAC Name3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one
SMILESO=C(CC/C=C/c1ccc2nc(Cc3ccccc3)ncc2c1)c1cccn(Cc2cccnc2)c1=O
InChIInChI=1S/C31H26N4O2/c36-29(27-12-7-17-35(31(27)37)22-25-11-6-16-32-20-25)13-5-4-10-24-14-15-28-26(18-24)21-33-30(34-28)19-23-8-2-1-3-9-23/h1-4,6-12,14-18,20-21H,5,13,19,22H2/b10-4+
InChIKeyUKNQKXQPBHIIIH-ONNFQVAWSA-N
XLogP5.50
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one?
The IUPAC name of 3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one (CID 58499196) is 3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one.
What is the SMILES notation for 3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one is O=C(CC/C=C/c1ccc2nc(Cc3ccccc3)ncc2c1)c1cccn(Cc2cccnc2)c1=O.
What is the InChIKey of 3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one?
The InChIKey is UKNQKXQPBHIIIH-ONNFQVAWSA-N. The full InChI is InChI=1S/C31H26N4O2/c36-29(27-12-7-17-35(31(27)37)22-25-11-6-16-32-20-25)13-5-4-10-24-14-15-28-26(18-24)21-33-30(34-28)19-23-8-2-1-3-9-23/h1-4,6-12,14-18,20-21H,5,13,19,22H2/b10-4+.
What are the key properties of 3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one?
3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one has a molecular weight of 486.58 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one is sourced from PubChem (CID 58499196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).