5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C51H61N11O6 — CID 170929261

About 5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170929261) has the molecular formula C51H61N11O6 and a molecular weight of 924.12 g/mol. Its IUPAC name is 5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170929261
• Molecular Formula: C51H61N11O6
• Molecular Weight: 924.12 g/mol
• Exact Mass: 923.48
• IUPAC Name: 5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1ncc(N2CCC[C@H](N3CCn4c(cc5c4CC(C)(C)C5)C3=O)C2)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C[C@@H]2C)cn1
• InChI: InChI=1S/C51H61N11O6/c1-31-29-58(33-13-16-56(17-14-33)34-7-9-38-39(23-34)49(66)62(48(38)65)41-10-12-45(63)55-46(41)64)18-19-59(31)35-8-11-44(52-27-35)54-40-24-37(28-53-47(40)68-4)57-15-5-6-36(30-57)60-20-21-61-42(50(60)67)22-32-25-51(2,3)26-43(32)61/h7-9,11,22-24,27-28,31,33,36,41H,5-6,10,12-21,25-26,29-30H2,1-4H3,(H,52,54)(H,55,63,64)/t31-,36-,41?/m0/s1
• InChIKey: PQYVPIBBSBXOHC-ORBLAEDSSA-N
• XLogP: 4.86
• TPSA: 168.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.12
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170929261) is 5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1ncc(N2CCC[C@H](N3CCn4c(cc5c4CC(C)(C)C5)C3=O)C2)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C[C@@H]2C)cn1.

What is the InChIKey of 5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PQYVPIBBSBXOHC-ORBLAEDSSA-N. The full InChI is InChI=1S/C51H61N11O6/c1-31-29-58(33-13-16-56(17-14-33)34-7-9-38-39(23-34)49(66)62(48(38)65)41-10-12-45(63)55-46(41)64)18-19-59(31)35-8-11-44(52-27-35)54-40-24-37(28-53-47(40)68-4)57-15-5-6-36(30-57)60-20-21-61-42(50(60)67)22-32-25-51(2,3)26-43(32)61/h7-9,11,22-24,27-28,31,33,36,41H,5-6,10,12-21,25-26,29-30H2,1-4H3,(H,52,54)(H,55,63,64)/t31-,36-,41?/m0/s1.

What are the key properties of 5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 924.12 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3S)-4-[6-[[5-[(3S)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)piperidin-1-yl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170929261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).