3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H29N5O5 — CID 172796389

About 3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172796389) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 172796389
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: 3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(C(=O)N2CCN(CC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1N
• InChI: InChI=1S/C28H29N5O5/c1-38-24-16-19(7-8-22(24)29)27(36)32-14-12-31(13-15-32)11-3-5-18-4-2-6-20-21(18)17-33(28(20)37)23-9-10-25(34)30-26(23)35/h2,4,6-8,16,23H,9-15,17,29H2,1H3,(H,30,34,35)
• InChIKey: QGIRQFHRZADYGO-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 125.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172796389) is 3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(C(=O)N2CCN(CC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1N.

What is the InChIKey of 3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QGIRQFHRZADYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-38-24-16-19(7-8-22(24)29)27(36)32-14-12-31(13-15-32)11-3-5-18-4-2-6-20-21(18)17-33(28(20)37)23-9-10-25(34)30-26(23)35/h2,4,6-8,16,23H,9-15,17,29H2,1H3,(H,30,34,35).

What are the key properties of 3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 515.57 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172796389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).