4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide

C54H54N8O6 — CID 164592387

About 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide

4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide (PubChem CID 164592387) has the molecular formula C54H54N8O6 and a molecular weight of 911.08 g/mol. Its IUPAC name is 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide.

Molecular Properties

• Compound Name: 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide
• PubChem CID: 164592387
• Molecular Formula: C54H54N8O6
• Molecular Weight: 911.08 g/mol
• Exact Mass: 910.42
• IUPAC Name: 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide
• SMILES: [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCNC(=O)CCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2ncn1C1CCC(O)CC1
• InChI: InChI=1S/C54H54N8O6/c55-50-48-46(37-17-6-3-7-18-37)49(38-19-8-4-9-20-38)60(51(48)58-34-61(50)39-24-26-40(63)27-25-39)33-36-16-11-15-35(32-36)14-5-1-2-10-30-57-44(64)23-13-31-56-42-22-12-21-41-47(42)54(68)62(53(41)67)43-28-29-45(65)59-52(43)66/h3-4,6-9,11-12,15-22,32,34,39-40,43,55-56,63H,1-2,10,13,23-31,33H2,(H,57,64)(H,59,65,66)/b55-50-
• InChIKey: OYLIRILESDHMFA-HIYSTUATSA-N
• XLogP: 7.11
• TPSA: 191.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.08
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide?

The IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide (CID 164592387) is 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide.

What is the SMILES notation for 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide?

The canonical SMILES for 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCNC(=O)CCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2ncn1C1CCC(O)CC1.

What is the InChIKey of 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide?

The InChIKey is OYLIRILESDHMFA-HIYSTUATSA-N. The full InChI is InChI=1S/C54H54N8O6/c55-50-48-46(37-17-6-3-7-18-37)49(38-19-8-4-9-20-38)60(51(48)58-34-61(50)39-24-26-40(63)27-25-39)33-36-16-11-15-35(32-36)14-5-1-2-10-30-57-44(64)23-13-31-56-42-22-12-21-41-47(42)54(68)62(53(41)67)43-28-29-45(65)59-52(43)66/h3-4,6-9,11-12,15-22,32,34,39-40,43,55-56,63H,1-2,10,13,23-31,33H2,(H,57,64)(H,59,65,66)/b55-50-.

What are the key properties of 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide?

4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide has a molecular weight of 911.08 g/mol, XLogP of 7.11, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]butanamide is sourced from PubChem (CID 164592387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).