N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide

C41H42ClN7O5 — CID 168856327

About N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide

N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 168856327) has the molecular formula C41H42ClN7O5 and a molecular weight of 748.28 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide
• PubChem CID: 168856327
• Molecular Formula: C41H42ClN7O5
• Molecular Weight: 748.28 g/mol
• Exact Mass: 747.29
• IUPAC Name: N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide
• SMILES: CN(c1ccc(C#N)c(Cl)c1)C1CCC(NC(=O)c2ccc3c(c2)CN(C2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)C3)CC1
• InChI: InChI=1S/C41H42ClN7O5/c1-46(31-7-4-25(21-43)35(42)20-31)29-8-5-28(6-9-29)44-38(51)24-2-3-26-22-48(23-27(26)18-24)30-14-16-47(17-15-30)32-10-11-33-34(19-32)41(54)49(40(33)53)36-12-13-37(50)45-39(36)52/h2-4,7,10-11,18-20,28-30,36H,5-6,8-9,12-17,22-23H2,1H3,(H,44,51)(H,45,50,52)
• InChIKey: TXFPOCFQLXSXEX-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 146.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.28
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide (CID 168856327) is N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide is CN(c1ccc(C#N)c(Cl)c1)C1CCC(NC(=O)c2ccc3c(c2)CN(C2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)C3)CC1.

What is the InChIKey of N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide?

The InChIKey is TXFPOCFQLXSXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42ClN7O5/c1-46(31-7-4-25(21-43)35(42)20-31)29-8-5-28(6-9-29)44-38(51)24-2-3-26-22-48(23-27(26)18-24)30-14-16-47(17-15-30)32-10-11-33-34(19-32)41(54)49(40(33)53)36-12-13-37(50)45-39(36)52/h2-4,7,10-11,18-20,28-30,36H,5-6,8-9,12-17,22-23H2,1H3,(H,44,51)(H,45,50,52).

What are the key properties of N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide?

N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 748.28 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 168856327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).