2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

C43H48ClFN10O4 — CID 164919690

About 2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (PubChem CID 164919690) has the molecular formula C43H48ClFN10O4 and a molecular weight of 823.37 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• PubChem CID: 164919690
• Molecular Formula: C43H48ClFN10O4
• Molecular Weight: 823.37 g/mol
• Exact Mass: 822.35
• IUPAC Name: 2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• SMILES: C[C@H]1CC2(CCN(c3ncc(CN4CCC(N5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)CC2)CN1c1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C43H48ClFN10O4/c1-27-21-43(26-54(27)31-3-2-29(22-46)34(44)18-31)8-12-53(13-9-43)42-47-23-28(24-48-42)25-50-10-6-30(7-11-50)51-14-16-52(17-15-51)37-20-33-32(19-35(37)45)40(58)55(41(33)59)36-4-5-38(56)49-39(36)57/h2-3,18-20,23-24,27,30,36H,4-17,21,25-26H2,1H3,(H,49,56,57)/t27-,36?/m0/s1
• InChIKey: BVPISYOADCQNBU-XLYAUNJQSA-N
• XLogP: 4.21
• TPSA: 149.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.37
LogP ≤ 5	4.21
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 2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (CID 164919690) is 2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is C[C@H]1CC2(CCN(c3ncc(CN4CCC(N5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)CC2)CN1c1ccc(C#N)c(Cl)c1.

What is the InChIKey of 2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The InChIKey is BVPISYOADCQNBU-XLYAUNJQSA-N. The full InChI is InChI=1S/C43H48ClFN10O4/c1-27-21-43(26-54(27)31-3-2-29(22-46)34(44)18-31)8-12-53(13-9-43)42-47-23-28(24-48-42)25-50-10-6-30(7-11-50)51-14-16-52(17-15-51)37-20-33-32(19-35(37)45)40(58)55(41(33)59)36-4-5-38(56)49-39(36)57/h2-3,18-20,23-24,27,30,36H,4-17,21,25-26H2,1H3,(H,49,56,57)/t27-,36?/m0/s1.

What are the key properties of 2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile has a molecular weight of 823.37 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(3S)-8-[5-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is sourced from PubChem (CID 164919690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).