3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C52H58ClN9O5 — CID 172511554

About 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 172511554) has the molecular formula C52H58ClN9O5 and a molecular weight of 924.55 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 172511554
• Molecular Formula: C52H58ClN9O5
• Molecular Weight: 924.55 g/mol
• Exact Mass: 923.42
• IUPAC Name: 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CC(C)(c1ccc(OCc2ccnc(N3CCC4(CC3)CC(N3CCC(CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC3)C4)n2)cc1)c1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C52H58ClN9O5/c1-51(2,37-26-35(31-54)27-38(53)28-37)36-6-8-41(9-7-36)67-33-39-12-17-55-50(56-39)61-20-15-52(16-21-61)29-40(30-52)59-18-13-34(14-19-59)32-58-22-24-60(25-23-58)43-5-3-4-42-46(43)49(66)62(48(42)65)44-10-11-45(63)57-47(44)64/h3-9,12,17,26-28,34,40,44H,10-11,13-16,18-25,29-30,32-33H2,1-2H3,(H,57,63,64)
• InChIKey: LRRPHSWWDRNTHW-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 155.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.55
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 172511554) is 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CCC4(CC3)CC(N3CCC(CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC3)C4)n2)cc1)c1cc(Cl)cc(C#N)c1.

What is the InChIKey of 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is LRRPHSWWDRNTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58ClN9O5/c1-51(2,37-26-35(31-54)27-38(53)28-37)36-6-8-41(9-7-36)67-33-39-12-17-55-50(56-39)61-20-15-52(16-21-61)29-40(30-52)59-18-13-34(14-19-59)32-58-22-24-60(25-23-58)43-5-3-4-42-46(43)49(66)62(48(42)65)44-10-11-45(63)57-47(44)64/h3-9,12,17,26-28,34,40,44H,10-11,13-16,18-25,29-30,32-33H2,1-2H3,(H,57,63,64).

What are the key properties of 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 924.55 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 172511554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).