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

C41H45ClN10O4 — CID 164919628

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

2-chloro-4-[(3S)-8-[5-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (PubChem CID 164919628) has the molecular formula C41H45ClN10O4 and a molecular weight of 777.33 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-8-[5-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• PubChem CID: 164919628
• Molecular Formula: C41H45ClN10O4
• Molecular Weight: 777.33 g/mol
• Exact Mass: 776.33
• IUPAC Name: 2-chloro-4-[(3S)-8-[5-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• SMILES: C[C@H]1CC2(CCN(c3ncc(CN4CCN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cn3)CC2)CN1c1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C41H45ClN10O4/c1-26-18-41(25-51(26)30-3-2-28(19-43)34(42)17-30)8-10-49(11-9-41)40-44-20-27(21-45-40)22-47-12-14-48(15-13-47)31-23-50(24-31)29-4-5-32-33(16-29)39(56)52(38(32)55)35-6-7-36(53)46-37(35)54/h2-5,16-17,20-21,26,31,35H,6-15,18,22-25H2,1H3,(H,46,53,54)/t26-,35?/m0/s1
• InChIKey: UOGGBMNUJJJZLM-HJYWNDIWSA-N
• XLogP: 3.29
• TPSA: 149.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.33
LogP ≤ 5	3.29
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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (CID 164919628) is 2-chloro-4-[(3S)-8-[5-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is C[C@H]1CC2(CCN(c3ncc(CN4CCN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cn3)CC2)CN1c1ccc(C#N)c(Cl)c1.

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

The InChIKey is UOGGBMNUJJJZLM-HJYWNDIWSA-N. The full InChI is InChI=1S/C41H45ClN10O4/c1-26-18-41(25-51(26)30-3-2-28(19-43)34(42)17-30)8-10-49(11-9-41)40-44-20-27(21-45-40)22-47-12-14-48(15-13-47)31-23-50(24-31)29-4-5-32-33(16-29)39(56)52(38(32)55)35-6-7-36(53)46-37(35)54/h2-5,16-17,20-21,26,31,35H,6-15,18,22-25H2,1H3,(H,46,53,54)/t26-,35?/m0/s1.

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

2-chloro-4-[(3S)-8-[5-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile has a molecular weight of 777.33 g/mol, XLogP of 3.29, 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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is sourced from PubChem (CID 164919628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).