[3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate

C55H64N11O11P — CID 174191852

About [3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate

[3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate (PubChem CID 174191852) has the molecular formula C55H64N11O11P and a molecular weight of 1086.16 g/mol. Its IUPAC name is [3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 174191852
• Molecular Formula: C55H64N11O11P
• Molecular Weight: 1086.16 g/mol
• Exact Mass: 1085.45
• IUPAC Name: [3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
• SMILES: COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C(C)(C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)N(COP(=O)(O)O)C4=O)C5=O)CC3)C[C@@H]2C)cn1
• InChI: InChI=1S/C55H64N11O11P/c1-32-30-61(35-14-17-60(18-15-35)36-7-9-39-40(25-36)51(69)66(50(39)68)42-10-12-46(67)65(52(42)70)31-77-78(73,74)75)19-20-62(32)37-8-11-45(57-29-37)59-41-23-34(28-58-49(41)76-6)38-13-16-56-48(47(38)55(4,5)72)64-22-21-63-43(53(64)71)24-33-26-54(2,3)27-44(33)63/h7-9,11,13,16,23-25,28-29,32,35,42,72H,10,12,14-15,17-22,26-27,30-31H2,1-6H3,(H,57,59)(H2,73,74,75)/t32-,42?/m0/s1
• InChIKey: ICBPWFGCNFFRMT-MUAQNSFOSA-N
• XLogP: 5.46
• TPSA: 256.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.16
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 [3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate (CID 174191852) is [3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate is COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C(C)(C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)N(COP(=O)(O)O)C4=O)C5=O)CC3)C[C@@H]2C)cn1.

What is the InChIKey of [3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

The InChIKey is ICBPWFGCNFFRMT-MUAQNSFOSA-N. The full InChI is InChI=1S/C55H64N11O11P/c1-32-30-61(35-14-17-60(18-15-35)36-7-9-39-40(25-36)51(69)66(50(39)68)42-10-12-46(67)65(52(42)70)31-77-78(73,74)75)19-20-62(32)37-8-11-45(57-29-37)59-41-23-34(28-58-49(41)76-6)38-13-16-56-48(47(38)55(4,5)72)64-22-21-63-43(53(64)71)24-33-26-54(2,3)27-44(33)63/h7-9,11,13,16,23-25,28-29,32,35,42,72H,10,12,14-15,17-22,26-27,30-31H2,1-6H3,(H,57,59)(H2,73,74,75)/t32-,42?/m0/s1.

What are the key properties of [3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

[3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate has a molecular weight of 1086.16 g/mol, XLogP of 5.46, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[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-(2-hydroxypropan-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 174191852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).