(3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione

C41H40N2O3 — CID 146624385

About (3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione

(3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione (PubChem CID 146624385) has the molecular formula C41H40N2O3 and a molecular weight of 608.78 g/mol. Its IUPAC name is (3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione
• PubChem CID: 146624385
• Molecular Formula: C41H40N2O3
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.30
• IUPAC Name: (3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione
• SMILES: Cc1cc(OCCc2ccc(C(C)[C@]3(C)CC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)cc(C)n1
• InChI: InChI=1S/C41H40N2O3/c1-29-26-37(27-30(2)42-29)46-25-24-32-20-22-33(23-21-32)31(3)40(4)28-38(44)43(39(40)45)41(34-14-8-5-9-15-34,35-16-10-6-11-17-35)36-18-12-7-13-19-36/h5-23,26-27,31H,24-25,28H2,1-4H3/t31?,40-/m0/s1
• InChIKey: RNKPAVRCDNDNPE-GZTWYVNDSA-N
• XLogP: 8.18
• TPSA: 59.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione (CID 146624385) is (3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione is Cc1cc(OCCc2ccc(C(C)[C@]3(C)CC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)cc(C)n1.

What is the InChIKey of (3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione?

The InChIKey is RNKPAVRCDNDNPE-GZTWYVNDSA-N. The full InChI is InChI=1S/C41H40N2O3/c1-29-26-37(27-30(2)42-29)46-25-24-32-20-22-33(23-21-32)31(3)40(4)28-38(44)43(39(40)45)41(34-14-8-5-9-15-34,35-16-10-6-11-17-35)36-18-12-7-13-19-36/h5-23,26-27,31H,24-25,28H2,1-4H3/t31?,40-/m0/s1.

What are the key properties of (3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione?

(3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione has a molecular weight of 608.78 g/mol, XLogP of 8.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione is sourced from PubChem (CID 146624385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).