5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

C27H31BrN4O5 — CID 4704177

About 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 4704177) has the molecular formula C27H31BrN4O5 and a molecular weight of 571.47 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 4704177
• Molecular Formula: C27H31BrN4O5
• Molecular Weight: 571.47 g/mol
• Exact Mass: 570.15
• IUPAC Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2nc3c(C)cccn3c2C)C1c1cc(Br)c(O)c(OC)c1
• InChI: InChI=1S/C27H31BrN4O5/c1-6-30(7-2)11-12-32-22(17-13-18(28)23(33)19(14-17)37-5)20(25(35)27(32)36)24(34)21-16(4)31-10-8-9-15(3)26(31)29-21/h8-10,13-14,22,33-34H,6-7,11-12H2,1-5H3
• InChIKey: CTULNXVEIGGNGY-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 107.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 4704177) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2nc3c(C)cccn3c2C)C1c1cc(Br)c(O)c(OC)c1.

What is the InChIKey of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is CTULNXVEIGGNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O5/c1-6-30(7-2)11-12-32-22(17-13-18(28)23(33)19(14-17)37-5)20(25(35)27(32)36)24(34)21-16(4)31-10-8-9-15(3)26(31)29-21/h8-10,13-14,22,33-34H,6-7,11-12H2,1-5H3.

What are the key properties of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 571.47 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4704177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).