3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one

C28H26ClN3O2 — CID 21091675

IUPAC3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one
SMILESCC1CCC(=O)N(Cc2ccccc2)C1c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C28H26ClN3O2/c1-19-12-15-25(33)31(17-20-8-4-2-5-9-20)26(19)27-30-24-16-22(29)13-14-23(24)28(34)32(27)18-21-10-6-3-7-11-21/h2-11,13-14,16,19,26H,12,15,17-18H2,1H3
InChIKeyIJZWYBGYPNFHHG-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.60
Rot. Bonds5

About 3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one

3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one (PubChem CID 21091675) has the molecular formula C28H26ClN3O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one
PubChem CID21091675
Molecular FormulaC28H26ClN3O2
Molecular Weight471.99 g/mol
Exact Mass471.17
IUPAC Name3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one
SMILESCC1CCC(=O)N(Cc2ccccc2)C1c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C28H26ClN3O2/c1-19-12-15-25(33)31(17-20-8-4-2-5-9-20)26(19)27-30-24-16-22(29)13-14-23(24)28(34)32(27)18-21-10-6-3-7-11-21/h2-11,13-14,16,19,26H,12,15,17-18H2,1H3
InChIKeyIJZWYBGYPNFHHG-UHFFFAOYSA-N
XLogP5.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one?
The IUPAC name of 3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one (CID 21091675) is 3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one is CC1CCC(=O)N(Cc2ccccc2)C1c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one?
The InChIKey is IJZWYBGYPNFHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2/c1-19-12-15-25(33)31(17-20-8-4-2-5-9-20)26(19)27-30-24-16-22(29)13-14-23(24)28(34)32(27)18-21-10-6-3-7-11-21/h2-11,13-14,16,19,26H,12,15,17-18H2,1H3.
What are the key properties of 3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one?
3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one has a molecular weight of 471.99 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one is sourced from PubChem (CID 21091675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).