1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate

C55H63N10O11PS — CID 170929263

About 1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate

1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate (PubChem CID 170929263) has the molecular formula C55H63N10O11PS and a molecular weight of 1103.21 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate
• PubChem CID: 170929263
• Molecular Formula: C55H63N10O11PS
• Molecular Weight: 1103.21 g/mol
• Exact Mass: 1102.41
• IUPAC Name: 1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate
• SMILES: COc1ncc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2C(C)(C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)N(C(C)OP(=O)(O)O)C4=O)C5=O)CC3)C[C@@H]2C)cn1
• InChI: InChI=1S/C55H63N10O11PS/c1-31-30-61(34-17-21-60(22-18-34)35-10-12-40-41(27-35)52(68)65(51(40)67)43-13-15-46(66)64(53(43)69)32(2)76-77(72,73)74)24-25-62(31)36-11-14-45(57-29-36)59-42-26-33(28-58-50(42)75-5)37-16-20-56-49(47(37)55(3,4)71)63-23-19-39-38-8-6-7-9-44(38)78-48(39)54(63)70/h10-12,14,16,20,26-29,31-32,34,43,71H,6-9,13,15,17-19,21-25,30H2,1-5H3,(H,57,59)(H2,72,73,74)/t31-,32?,43-/m0/s1
• InChIKey: PTHMHNHRMGYRCG-UFEYJBNESA-N
• XLogP: 6.41
• TPSA: 251.71 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	1103.21
LogP ≤ 5	6.41
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-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate?

The IUPAC name of 1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate (CID 170929263) is 1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate.

What is the SMILES notation for 1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate?

The canonical SMILES for 1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate is COc1ncc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2C(C)(C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)N(C(C)OP(=O)(O)O)C4=O)C5=O)CC3)C[C@@H]2C)cn1.

What is the InChIKey of 1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate?

The InChIKey is PTHMHNHRMGYRCG-UFEYJBNESA-N. The full InChI is InChI=1S/C55H63N10O11PS/c1-31-30-61(34-17-21-60(22-18-34)35-10-12-40-41(27-35)52(68)65(51(40)67)43-13-15-46(66)64(53(43)69)32(2)76-77(72,73)74)24-25-62(31)36-11-14-45(57-29-36)59-42-26-33(28-58-50(42)75-5)37-16-20-56-49(47(37)55(3,4)71)63-23-19-39-38-8-6-7-9-44(38)78-48(39)54(63)70/h10-12,14,16,20,26-29,31-32,34,43,71H,6-9,13,15,17-19,21-25,30H2,1-5H3,(H,57,59)(H2,72,73,74)/t31-,32?,43-/m0/s1.

What are the key properties of 1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate?

1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate has a molecular weight of 1103.21 g/mol, XLogP of 6.41, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]ethyl dihydrogen phosphate is sourced from PubChem (CID 170929263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).