2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide

C45H52ClN7O5 — CID 156709654

About 2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide

2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide (PubChem CID 156709654) has the molecular formula C45H52ClN7O5 and a molecular weight of 806.41 g/mol. Its IUPAC name is 2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide
• PubChem CID: 156709654
• Molecular Formula: C45H52ClN7O5
• Molecular Weight: 806.41 g/mol
• Exact Mass: 805.37
• IUPAC Name: 2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide
• SMILES: CN(C(=O)c1ccc(N2CCC(CN3CCC(c4ccc(C=O)cc4)CC3)CC2)cc1C=O)C1CCC(=O)NC1=O.CN1CC2(C1)CN(c1ccc(C#N)c(Cl)c1)C2
• InChI: InChI=1S/C32H38N4O5.C13H14ClN3/c1-34(29-8-9-30(39)33-31(29)40)32(41)28-7-6-27(18-26(28)21-38)36-16-10-22(11-17-36)19-35-14-12-25(13-15-35)24-4-2-23(20-37)3-5-24;1-16-6-13(7-16)8-17(9-13)11-3-2-10(5-15)12(14)4-11/h2-7,18,20-22,25,29H,8-17,19H2,1H3,(H,33,39,40);2-4H,6-9H2,1H3
• InChIKey: PBKJVBOTTBBBDW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 137.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.41
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide?

The IUPAC name of 2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide (CID 156709654) is 2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide.

What is the SMILES notation for 2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide?

The canonical SMILES for 2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide is CN(C(=O)c1ccc(N2CCC(CN3CCC(c4ccc(C=O)cc4)CC3)CC2)cc1C=O)C1CCC(=O)NC1=O.CN1CC2(C1)CN(c1ccc(C#N)c(Cl)c1)C2.

What is the InChIKey of 2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide?

The InChIKey is PBKJVBOTTBBBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5.C13H14ClN3/c1-34(29-8-9-30(39)33-31(29)40)32(41)28-7-6-27(18-26(28)21-38)36-16-10-22(11-17-36)19-35-14-12-25(13-15-35)24-4-2-23(20-37)3-5-24;1-16-6-13(7-16)8-17(9-13)11-3-2-10(5-15)12(14)4-11/h2-7,18,20-22,25,29H,8-17,19H2,1H3,(H,33,39,40);2-4H,6-9H2,1H3.

What are the key properties of 2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide?

2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide has a molecular weight of 806.41 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 156709654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).