1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one

C39H43N3O2 — CID 172517215

About 1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one

1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one (PubChem CID 172517215) has the molecular formula C39H43N3O2 and a molecular weight of 585.79 g/mol. Its IUPAC name is 1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
• PubChem CID: 172517215
• Molecular Formula: C39H43N3O2
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.34
• IUPAC Name: 1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
• SMILES: CC(C)(C)c1cc(-c2ccc(-c3ccc(-c4cc(N5CCCC5=O)cc(N5CCCC5=O)c4)cc3)nc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C39H43N3O2/c1-38(2,3)31-19-29(20-32(23-31)39(4,5)6)28-15-16-35(40-25-28)27-13-11-26(12-14-27)30-21-33(41-17-7-9-36(41)43)24-34(22-30)42-18-8-10-37(42)44/h11-16,19-25H,7-10,17-18H2,1-6H3
• InChIKey: DILFGYULYHMDBI-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 53.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one (CID 172517215) is 1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one is CC(C)(C)c1cc(-c2ccc(-c3ccc(-c4cc(N5CCCC5=O)cc(N5CCCC5=O)c4)cc3)nc2)cc(C(C)(C)C)c1.

What is the InChIKey of 1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one?

The InChIKey is DILFGYULYHMDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O2/c1-38(2,3)31-19-29(20-32(23-31)39(4,5)6)28-15-16-35(40-25-28)27-13-11-26(12-14-27)30-21-33(41-17-7-9-36(41)43)24-34(22-30)42-18-8-10-37(42)44/h11-16,19-25H,7-10,17-18H2,1-6H3.

What are the key properties of 1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one?

1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one has a molecular weight of 585.79 g/mol, XLogP of 8.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 172517215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).