N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide

C28H29Cl2N3O3 — CID 4731178

About N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide

N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide (PubChem CID 4731178) has the molecular formula C28H29Cl2N3O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
• PubChem CID: 4731178
• Molecular Formula: C28H29Cl2N3O3
• Molecular Weight: 526.46 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
• SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C1(C)CC2(C)CC(C)(C1)C(=O)N(C)C2=O
• InChI: InChI=1S/C28H29Cl2N3O3/c1-16-10-19(20(12-31)17-6-8-18(29)9-7-17)21(30)11-22(16)32-23(34)26(2)13-27(3)15-28(4,14-26)25(36)33(5)24(27)35/h6-11,20H,13-15H2,1-5H3,(H,32,34)
• InChIKey: ROLWIVGRCWLBDO-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 90.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

The IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide (CID 4731178) is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide.

What is the SMILES notation for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

The canonical SMILES for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C1(C)CC2(C)CC(C)(C1)C(=O)N(C)C2=O.

What is the InChIKey of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

The InChIKey is ROLWIVGRCWLBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O3/c1-16-10-19(20(12-31)17-6-8-18(29)9-7-17)21(30)11-22(16)32-23(34)26(2)13-27(3)15-28(4,14-26)25(36)33(5)24(27)35/h6-11,20H,13-15H2,1-5H3,(H,32,34).

What are the key properties of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide has a molecular weight of 526.46 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide is sourced from PubChem (CID 4731178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).