N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C31H27N3O4 — CID 108706854

About N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108706854) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108706854
• Molecular Formula: C31H27N3O4
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.20
• IUPAC Name: N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C31H27N3O4/c1-19(35)32-24-9-6-10-26(18-24)34-28(21-13-15-25(16-14-21)33(2)3)27(30(37)31(34)38)29(36)23-12-11-20-7-4-5-8-22(20)17-23/h4-18,28,36H,1-3H3,(H,32,35)/b29-27-
• InChIKey: DXJCULRWXNZJRZ-OHYPFYFLSA-N
• XLogP: 5.49
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108706854) is N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccc(N(C)C)cc2)c1.

What is the InChIKey of N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The InChIKey is DXJCULRWXNZJRZ-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-19(35)32-24-9-6-10-26(18-24)34-28(21-13-15-25(16-14-21)33(2)3)27(30(37)31(34)38)29(36)23-12-11-20-7-4-5-8-22(20)17-23/h4-18,28,36H,1-3H3,(H,32,35)/b29-27-.

What are the key properties of N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 505.57 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108706854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).