5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C30H31N5O5 — CID 91212047

About 5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 91212047) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 91212047
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: 5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(C4OC4N4CCN(C5CC5)CC4)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C30H31N5O5/c1-39-23-9-6-21-17-35(26(36)24(21)16-23)18-30(28(37)31-29(38)32-30)11-10-19-2-4-20(5-3-19)25-27(40-25)34-14-12-33(13-15-34)22-7-8-22/h2-6,9,16,22,25,27H,7-8,12-15,17-18H2,1H3,(H2,31,32,37,38)
• InChIKey: CTBBBMJTBWHQFJ-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 106.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 91212047) is 5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(C4OC4N4CCN(C5CC5)CC4)cc3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is CTBBBMJTBWHQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-39-23-9-6-21-17-35(26(36)24(21)16-23)18-30(28(37)31-29(38)32-30)11-10-19-2-4-20(5-3-19)25-27(40-25)34-14-12-33(13-15-34)22-7-8-22/h2-6,9,16,22,25,27H,7-8,12-15,17-18H2,1H3,(H2,31,32,37,38).

What are the key properties of 5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 541.61 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[3-(4-cyclopropylpiperazin-1-yl)oxiran-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91212047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).