1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate

C54H64N11O10P — CID 170929178

About 1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate

1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate (PubChem CID 170929178) has the molecular formula C54H64N11O10P and a molecular weight of 1061.17 g/mol. Its IUPAC name is 1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate
• PubChem CID: 170929178
• Molecular Formula: C54H64N11O10P
• Molecular Weight: 1061.17 g/mol
• Exact Mass: 1060.48
• IUPAC Name: 1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate
• SMILES: [2H]C([2H])([2H])n1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4CCN(c5ccc6c(c5)CN(C5CCC(=O)N(C(C)OP(=O)(O)O)C5=O)C6=O)CC4)C[C@@H]3C)cn2)c1=O
• InChI: InChI=1S/C54H64N11O10P/c1-32-28-60(37-13-16-59(17-14-37)38-6-8-41-35(22-38)30-64(50(41)68)44-9-11-48(67)65(53(44)71)33(2)75-76(72,73)74)18-19-61(32)39-7-10-47(56-27-39)57-43-23-36(29-58(5)51(43)69)40-12-15-55-49(42(40)31-66)63-21-20-62-45(52(63)70)24-34-25-54(3,4)26-46(34)62/h6-8,10,12,15,22-24,27,29,32-33,37,44,66H,9,11,13-14,16-21,25-26,28,30-31H2,1-5H3,(H,56,57)(H2,72,73,74)/t32-,33?,44?/m0/s1/i5D3
• InChIKey: VNEBONRNPQJCHQ-UNWRLLDASA-N
• XLogP: 4.77
• TPSA: 239.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.17
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate?

The IUPAC name of 1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate (CID 170929178) is 1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate.

What is the SMILES notation for 1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate?

The canonical SMILES for 1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate is [2H]C([2H])([2H])n1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4CCN(c5ccc6c(c5)CN(C5CCC(=O)N(C(C)OP(=O)(O)O)C5=O)C6=O)CC4)C[C@@H]3C)cn2)c1=O.

What is the InChIKey of 1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate?

The InChIKey is VNEBONRNPQJCHQ-UNWRLLDASA-N. The full InChI is InChI=1S/C54H64N11O10P/c1-32-28-60(37-13-16-59(17-14-37)38-6-8-41-35(22-38)30-64(50(41)68)44-9-11-48(67)65(53(44)71)33(2)75-76(72,73)74)18-19-61(32)39-7-10-47(56-27-39)57-43-23-36(29-58(5)51(43)69)40-12-15-55-49(42(40)31-66)63-21-20-62-45(52(63)70)24-34-25-54(3,4)26-46(34)62/h6-8,10,12,15,22-24,27,29,32-33,37,44,66H,9,11,13-14,16-21,25-26,28,30-31H2,1-5H3,(H,56,57)(H2,72,73,74)/t32-,33?,44?/m0/s1/i5D3.

What are the key properties of 1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate?

1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate has a molecular weight of 1061.17 g/mol, XLogP of 4.77, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 170929178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).