(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C29H31N3O4 — CID 40870367

About (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 40870367) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 40870367
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccnc3)cc2)c1
• InChI: InChI=1S/C29H31N3O4/c1-20-7-4-8-21(17-20)19-36-24-12-10-22(11-13-24)27(33)25-26(23-9-5-14-30-18-23)32(29(35)28(25)34)16-6-15-31(2)3/h4-5,7-14,17-18,26,33H,6,15-16,19H2,1-3H3/t26-/m0/s1
• InChIKey: DMVCWFMSVYSQQQ-SANMLTNESA-N
• XLogP: 4.34
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 40870367) is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccnc3)cc2)c1.

What is the InChIKey of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is DMVCWFMSVYSQQQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20-7-4-8-21(17-20)19-36-24-12-10-22(11-13-24)27(33)25-26(23-9-5-14-30-18-23)32(29(35)28(25)34)16-6-15-31(2)3/h4-5,7-14,17-18,26,33H,6,15-16,19H2,1-3H3/t26-/m0/s1.

What are the key properties of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 40870367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).