(2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

C43H52N2O2 — CID 59928468

About (2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

(2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (PubChem CID 59928468) has the molecular formula C43H52N2O2 and a molecular weight of 628.90 g/mol. Its IUPAC name is (2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.

Molecular Properties

• Compound Name: (2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
• PubChem CID: 59928468
• Molecular Formula: C43H52N2O2
• Molecular Weight: 628.90 g/mol
• Exact Mass: 628.40
• IUPAC Name: (2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
• SMILES: CCC[C@@]1(CCc2ccccc2)CC(N(C)C)=C([C@H](c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C43H52N2O2/c1-7-27-43(28-26-33-18-11-8-12-19-33)30-38(44(5)6)39(41(46)47-43)40(42(2,3)4)36-24-17-25-37(29-36)45(31-34-20-13-9-14-21-34)32-35-22-15-10-16-23-35/h8-25,29,40H,7,26-28,30-32H2,1-6H3/t40-,43+/m0/s1
• InChIKey: FKNOCAGEIQRCCR-KBWDKOKWSA-N
• XLogP: 9.96
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.90
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?

The IUPAC name of (2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (CID 59928468) is (2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.

What is the SMILES notation for (2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?

The canonical SMILES for (2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is CCC[C@@]1(CCc2ccccc2)CC(N(C)C)=C([C@H](c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C(C)(C)C)C(=O)O1.

What is the InChIKey of (2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?

The InChIKey is FKNOCAGEIQRCCR-KBWDKOKWSA-N. The full InChI is InChI=1S/C43H52N2O2/c1-7-27-43(28-26-33-18-11-8-12-19-33)30-38(44(5)6)39(41(46)47-43)40(42(2,3)4)36-24-17-25-37(29-36)45(31-34-20-13-9-14-21-34)32-35-22-15-10-16-23-35/h8-25,29,40H,7,26-28,30-32H2,1-6H3/t40-,43+/m0/s1.

What are the key properties of (2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?

(2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one has a molecular weight of 628.90 g/mol, XLogP of 9.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 59928468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).