(4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C27H32N2O5 — CID 108611749

About (4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108611749) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108611749
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: (4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2CCCN(C)C)cc1O
• InChI: InChI=1S/C27H32N2O5/c1-28(2)13-6-14-29-24(19-11-12-22(34-3)21(30)16-19)23(26(32)27(29)33)25(31)20-10-9-17-7-4-5-8-18(17)15-20/h9-12,15-16,24,30-31H,4-8,13-14H2,1-3H3/b25-23-
• InChIKey: COMHGWFALOEPLB-BZZOAKBMSA-N
• XLogP: 3.65
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
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 (4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108611749) is (4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2CCCN(C)C)cc1O.

What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is COMHGWFALOEPLB-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-28(2)13-6-14-29-24(19-11-12-22(34-3)21(30)16-19)23(26(32)27(29)33)25(31)20-10-9-17-7-4-5-8-18(17)15-20/h9-12,15-16,24,30-31H,4-8,13-14H2,1-3H3/b25-23-.

What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 464.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108611749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).