(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C29H29N3O4 — CID 108602350

About (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108602350) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108602350
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2Cc2ccncc2)cc1
• InChI: InChI=1S/C29H29N3O4/c1-18(2)20-4-6-21(7-5-20)26-25(28(34)29(35)32(26)17-19-10-12-30-13-11-19)27(33)22-8-9-24-23(16-22)31(3)14-15-36-24/h4-13,16,18,26,33H,14-15,17H2,1-3H3/b27-25-
• InChIKey: HPHWQQUBLFLNMN-RFBIWTDZSA-N
• XLogP: 4.66
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	4.66
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 (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108602350) is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CC(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2Cc2ccncc2)cc1.

What is the InChIKey of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is HPHWQQUBLFLNMN-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-18(2)20-4-6-21(7-5-20)26-25(28(34)29(35)32(26)17-19-10-12-30-13-11-19)27(33)22-8-9-24-23(16-22)31(3)14-15-36-24/h4-13,16,18,26,33H,14-15,17H2,1-3H3/b27-25-.

What are the key properties of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 483.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108602350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).