5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

C46H53Br2N9O5 — CID 158198947

About 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 158198947) has the molecular formula C46H53Br2N9O5 and a molecular weight of 971.80 g/mol. Its IUPAC name is 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 158198947
• Molecular Formula: C46H53Br2N9O5
• Molecular Weight: 971.80 g/mol
• Exact Mass: 969.25
• IUPAC Name: 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• SMILES: CCN1CCN(Cc2ccc(Br)cn2)CC1.CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cn2)CC1.O=Cc1ccc(Br)cn1
• InChI: InChI=1S/C28H31N5O4.C12H18BrN3.C6H4BrNO/c1-3-31-10-12-32(13-11-31)18-22-6-4-20(16-29-22)8-9-28(15-25(34)30-27(28)36)19-33-17-21-5-7-23(37-2)14-24(21)26(33)35;1-2-15-5-7-16(8-6-15)10-12-4-3-11(13)9-14-12;7-5-1-2-6(4-9)8-3-5/h4-7,14,16H,3,10-13,15,17-19H2,1-2H3,(H,30,34,36);3-4,9H,2,5-8,10H2,1H3;1-4H/t28-;;/m1../s1
• InChIKey: GARREXWEXFZOGC-QDSLRZTOSA-N
• XLogP: 4.91
• TPSA: 144.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.80
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The IUPAC name of 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 158198947) is 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is CCN1CCN(Cc2ccc(Br)cn2)CC1.CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cn2)CC1.O=Cc1ccc(Br)cn1.

What is the InChIKey of 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The InChIKey is GARREXWEXFZOGC-QDSLRZTOSA-N. The full InChI is InChI=1S/C28H31N5O4.C12H18BrN3.C6H4BrNO/c1-3-31-10-12-32(13-11-31)18-22-6-4-20(16-29-22)8-9-28(15-25(34)30-27(28)36)19-33-17-21-5-7-23(37-2)14-24(21)26(33)35;1-2-15-5-7-16(8-6-15)10-12-4-3-11(13)9-14-12;7-5-1-2-6(4-9)8-3-5/h4-7,14,16H,3,10-13,15,17-19H2,1-2H3,(H,30,34,36);3-4,9H,2,5-8,10H2,1H3;1-4H/t28-;;/m1../s1.

What are the key properties of 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 971.80 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-ethylpiperazine;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 158198947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).