(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C29H36N4O6 — CID 98320683

About (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98320683) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98320683
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C29H36N4O6/c1-7-31(8-2)13-11-15-33-25(19-16-20(37-4)28(39-6)21(17-19)38-5)23(27(35)29(33)36)26(34)24-18(3)30-22-12-9-10-14-32(22)24/h9-10,12,14,16-17,25,34H,7-8,11,13,15H2,1-6H3/b26-23+/t25-/m1/s1
• InChIKey: JBWPYCHMJUKNMS-KQAPWQHSSA-N
• XLogP: 3.82
• TPSA: 105.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 98320683) is (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is JBWPYCHMJUKNMS-KQAPWQHSSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-7-31(8-2)13-11-15-33-25(19-16-20(37-4)28(39-6)21(17-19)38-5)23(27(35)29(33)36)26(34)24-18(3)30-22-12-9-10-14-32(22)24/h9-10,12,14,16-17,25,34H,7-8,11,13,15H2,1-6H3/b26-23+/t25-/m1/s1.

What are the key properties of (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 536.63 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98320683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).