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

C40H43ClN10O4 — CID 164919845

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

2-chloro-4-[(3S)-8-[6-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-methylamino]azetidin-1-yl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (PubChem CID 164919845) has the molecular formula C40H43ClN10O4 and a molecular weight of 763.30 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-8-[6-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-methylamino]azetidin-1-yl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[(3S)-8-[6-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-methylamino]azetidin-1-yl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• PubChem CID: 164919845
• Molecular Formula: C40H43ClN10O4
• Molecular Weight: 763.30 g/mol
• Exact Mass: 762.32
• IUPAC Name: 2-chloro-4-[(3S)-8-[6-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-methylamino]azetidin-1-yl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• SMILES: C[C@H]1CC2(CCN(c3ccc(N4CC(N(C)C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)nn3)CC2)CN1c1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C40H43ClN10O4/c1-24-17-40(23-50(24)27-4-3-25(18-42)32(41)16-27)11-13-47(14-12-40)34-8-9-35(45-44-34)49-21-29(22-49)46(2)28-19-48(20-28)26-5-6-30-31(15-26)39(55)51(38(30)54)33-7-10-36(52)43-37(33)53/h3-6,8-9,15-16,24,28-29,33H,7,10-14,17,19-23H2,1-2H3,(H,43,52,53)/t24-,33?/m0/s1
• InChIKey: MEFHGKVTWJVZDG-PPVAYSNCSA-N
• XLogP: 3.30
• TPSA: 149.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.30
LogP ≤ 5	3.30
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-[6-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-methylamino]azetidin-1-yl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[(3S)-8-[6-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-methylamino]azetidin-1-yl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (CID 164919845) is 2-chloro-4-[(3S)-8-[6-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-methylamino]azetidin-1-yl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

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

The canonical SMILES for 2-chloro-4-[(3S)-8-[6-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-methylamino]azetidin-1-yl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is C[C@H]1CC2(CCN(c3ccc(N4CC(N(C)C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)nn3)CC2)CN1c1ccc(C#N)c(Cl)c1.

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

The InChIKey is MEFHGKVTWJVZDG-PPVAYSNCSA-N. The full InChI is InChI=1S/C40H43ClN10O4/c1-24-17-40(23-50(24)27-4-3-25(18-42)32(41)16-27)11-13-47(14-12-40)34-8-9-35(45-44-34)49-21-29(22-49)46(2)28-19-48(20-28)26-5-6-30-31(15-26)39(55)51(38(30)54)33-7-10-36(52)43-37(33)53/h3-6,8-9,15-16,24,28-29,33H,7,10-14,17,19-23H2,1-2H3,(H,43,52,53)/t24-,33?/m0/s1.

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

2-chloro-4-[(3S)-8-[6-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-methylamino]azetidin-1-yl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile has a molecular weight of 763.30 g/mol, XLogP of 3.30, 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-[6-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-methylamino]azetidin-1-yl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is sourced from PubChem (CID 164919845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).