3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione

C47H50N10O5 — CID 175906760

About 3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione

3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175906760) has the molecular formula C47H50N10O5 and a molecular weight of 834.98 g/mol. Its IUPAC name is 3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175906760
• Molecular Formula: C47H50N10O5
• Molecular Weight: 834.98 g/mol
• Exact Mass: 834.40
• IUPAC Name: 3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(Cc4ccc5cn(C6CCC(=O)NC6=O)cc5c4)CC3)cn2)c1=O
• InChI: InChI=1S/C47H50N10O5/c1-47(2)21-31-20-39-46(62)57(17-16-56(39)40(31)22-47)43-36(28-58)35(10-11-48-43)33-19-37(45(61)52(3)25-33)50-41-8-6-34(23-49-41)54-14-12-53(13-15-54)24-29-4-5-30-26-55(27-32(30)18-29)38-7-9-42(59)51-44(38)60/h4-6,8,10-11,18-20,23,25-27,38,58H,7,9,12-17,21-22,24,28H2,1-3H3,(H,49,50)(H,51,59,60)
• InChIKey: WBXPRMWIQNIDIN-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 162.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.98
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione (CID 175906760) is 3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione is Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(Cc4ccc5cn(C6CCC(=O)NC6=O)cc5c4)CC3)cn2)c1=O.

What is the InChIKey of 3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WBXPRMWIQNIDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N10O5/c1-47(2)21-31-20-39-46(62)57(17-16-56(39)40(31)22-47)43-36(28-58)35(10-11-48-43)33-19-37(45(61)52(3)25-33)50-41-8-6-34(23-49-41)54-14-12-53(13-15-54)24-29-4-5-30-26-55(27-32(30)18-29)38-7-9-42(59)51-44(38)60/h4-6,8,10-11,18-20,23,25-27,38,58H,7,9,12-17,21-22,24,28H2,1-3H3,(H,49,50)(H,51,59,60).

What are the key properties of 3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione?

3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 834.98 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175906760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).