2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione

C21H22N6O4 — CID 167731006

About 2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione (PubChem CID 167731006) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione
• PubChem CID: 167731006
• Molecular Formula: C21H22N6O4
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.17
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(CNc4cnc5n4CCNCC5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H22N6O4/c28-18-4-3-15(19(29)25-18)27-20(30)13-2-1-12(9-14(13)21(27)31)10-23-17-11-24-16-5-6-22-7-8-26(16)17/h1-2,9,11,15,22-23H,3-8,10H2,(H,25,28,29)
• InChIKey: WTYCLRJQHZOYRC-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione (CID 167731006) is 2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNc4cnc5n4CCNCC5)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione?

The InChIKey is WTYCLRJQHZOYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c28-18-4-3-15(19(29)25-18)27-20(30)13-2-1-12(9-14(13)21(27)31)10-23-17-11-24-16-5-6-22-7-8-26(16)17/h1-2,9,11,15,22-23H,3-8,10H2,(H,25,28,29).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione has a molecular weight of 422.45 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 167731006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).