1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate

C55H64N11O11P — CID 170929498

About 1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate

1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate (PubChem CID 170929498) has the molecular formula C55H64N11O11P and a molecular weight of 1086.16 g/mol. Its IUPAC name is 1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate
• PubChem CID: 170929498
• Molecular Formula: C55H64N11O11P
• Molecular Weight: 1086.16 g/mol
• Exact Mass: 1085.45
• IUPAC Name: 1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate
• SMILES: COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2[C@H](C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)N(C(C)OP(=O)(O)O)C4=O)C5=O)CC3)C[C@@H]2C)cn1
• InChI: InChI=1S/C55H64N11O11P/c1-31-30-61(36-14-17-60(18-15-36)37-7-9-40-41(25-37)52(70)66(51(40)69)43-10-12-47(68)65(54(43)72)33(3)77-78(73,74)75)19-20-62(31)38-8-11-46(57-29-38)59-42-23-35(28-58-50(42)76-6)39-13-16-56-49(48(39)32(2)67)64-22-21-63-44(53(64)71)24-34-26-55(4,5)27-45(34)63/h7-9,11,13,16,23-25,28-29,31-33,36,43,67H,10,12,14-15,17-22,26-27,30H2,1-6H3,(H,57,59)(H2,73,74,75)/t31-,32-,33?,43?/m0/s1
• InChIKey: DCVMQHCMBVQIRP-HZMVSOMPSA-N
• XLogP: 5.68
• 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	5.68
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 1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate?

The IUPAC name of 1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate (CID 170929498) is 1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate.

What is the SMILES notation for 1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate?

The canonical SMILES for 1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate is COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2[C@H](C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)N(C(C)OP(=O)(O)O)C4=O)C5=O)CC3)C[C@@H]2C)cn1.

What is the InChIKey of 1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate?

The InChIKey is DCVMQHCMBVQIRP-HZMVSOMPSA-N. The full InChI is InChI=1S/C55H64N11O11P/c1-31-30-61(36-14-17-60(18-15-36)37-7-9-40-41(25-37)52(70)66(51(40)69)43-10-12-47(68)65(54(43)72)33(3)77-78(73,74)75)19-20-62(31)38-8-11-46(57-29-38)59-42-23-35(28-58-50(42)76-6)39-13-16-56-49(48(39)32(2)67)64-22-21-63-44(53(64)71)24-34-26-55(4,5)27-45(34)63/h7-9,11,13,16,23-25,28-29,31-33,36,43,67H,10,12,14-15,17-22,26-27,30H2,1-6H3,(H,57,59)(H2,73,74,75)/t31-,32-,33?,43?/m0/s1.

What are the key properties of 1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate?

1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate has a molecular weight of 1086.16 g/mol, XLogP of 5.68, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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-[(1S)-1-hydroxyethyl]-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]ethyl dihydrogen phosphate is sourced from PubChem (CID 170929498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).