4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C56H64N12O8 — CID 167327703

About 4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167327703) has the molecular formula C56H64N12O8 and a molecular weight of 1033.20 g/mol. Its IUPAC name is 4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167327703
• Molecular Formula: C56H64N12O8
• Molecular Weight: 1033.20 g/mol
• Exact Mass: 1032.50
• IUPAC Name: 4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C[C@H]1CN(C(=O)CN2CCN(CCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C56H64N12O8/c1-34-30-64(48(71)32-63-19-17-62(18-20-63)16-6-8-35-7-5-9-40-49(35)55(76)68(52(40)73)43-11-13-47(70)60-51(43)72)21-22-65(34)38-10-12-46(58-29-38)59-42-25-37(31-61(4)53(42)74)39-14-15-57-50(41(39)33-69)67-24-23-66-44(54(67)75)26-36-27-56(2,3)28-45(36)66/h5,7,9-10,12,14-15,25-26,29,31,34,43,69H,6,8,11,13,16-24,27-28,30,32-33H2,1-4H3,(H,58,59)(H,60,70,72)/t34-,43?/m0/s1
• InChIKey: XGTNPOFUWVYQRH-RGQUUCBMSA-N
• XLogP: 3.35
• TPSA: 218.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.20
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167327703) is 4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C[C@H]1CN(C(=O)CN2CCN(CCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of 4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is XGTNPOFUWVYQRH-RGQUUCBMSA-N. The full InChI is InChI=1S/C56H64N12O8/c1-34-30-64(48(71)32-63-19-17-62(18-20-63)16-6-8-35-7-5-9-40-49(35)55(76)68(52(40)73)43-11-13-47(70)60-51(43)72)21-22-65(34)38-10-12-46(58-29-38)59-42-25-37(31-61(4)53(42)74)39-14-15-57-50(41(39)33-69)67-24-23-66-44(54(67)75)26-36-27-56(2,3)28-45(36)66/h5,7,9-10,12,14-15,25-26,29,31,34,43,69H,6,8,11,13,16-24,27-28,30,32-33H2,1-4H3,(H,58,59)(H,60,70,72)/t34-,43?/m0/s1.

What are the key properties of 4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1033.20 g/mol, XLogP of 3.35, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]piperazin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167327703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).