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

C43H45ClN8O5 — CID 164919839

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

2-chloro-4-[(3S)-8-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (PubChem CID 164919839) has the molecular formula C43H45ClN8O5 and a molecular weight of 789.34 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-8-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[(3S)-8-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• PubChem CID: 164919839
• Molecular Formula: C43H45ClN8O5
• Molecular Weight: 789.34 g/mol
• Exact Mass: 788.32
• IUPAC Name: 2-chloro-4-[(3S)-8-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• SMILES: C[C@H]1CC2(CCN(c3ccc(C(=O)N4CC(N5CC(N(C)c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C43H45ClN8O5/c1-26-19-43(25-51(26)31-8-5-28(20-45)36(44)18-31)13-15-48(16-14-43)29-6-3-27(4-7-29)40(55)50-23-33(24-50)49-21-32(22-49)47(2)30-9-10-34-35(17-30)42(57)52(41(34)56)37-11-12-38(53)46-39(37)54/h3-10,17-18,26,32-33,37H,11-16,19,21-25H2,1-2H3,(H,46,53,54)/t26-,37?/m0/s1
• InChIKey: PWZCSMYALNVMTC-XVNGORCSSA-N
• XLogP: 4.14
• TPSA: 140.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	789.34
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[(3S)-8-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (CID 164919839) is 2-chloro-4-[(3S)-8-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[(3S)-8-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[(3S)-8-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is C[C@H]1CC2(CCN(c3ccc(C(=O)N4CC(N5CC(N(C)c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1.

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

The InChIKey is PWZCSMYALNVMTC-XVNGORCSSA-N. The full InChI is InChI=1S/C43H45ClN8O5/c1-26-19-43(25-51(26)31-8-5-28(20-45)36(44)18-31)13-15-48(16-14-43)29-6-3-27(4-7-29)40(55)50-23-33(24-50)49-21-32(22-49)47(2)30-9-10-34-35(17-30)42(57)52(41(34)56)37-11-12-38(53)46-39(37)54/h3-10,17-18,26,32-33,37H,11-16,19,21-25H2,1-2H3,(H,46,53,54)/t26-,37?/m0/s1.

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

2-chloro-4-[(3S)-8-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile has a molecular weight of 789.34 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(3S)-8-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is sourced from PubChem (CID 164919839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).