(E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide

C42H48ClN9O6 — CID 167110284

About (E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide

(E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide (PubChem CID 167110284) has the molecular formula C42H48ClN9O6 and a molecular weight of 810.36 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide
• PubChem CID: 167110284
• Molecular Formula: C42H48ClN9O6
• Molecular Weight: 810.36 g/mol
• Exact Mass: 809.34
• IUPAC Name: (E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide
• SMILES: C=N/C(=N\C=C(/C)C(=O)NC1CCC(Oc2ccc(C#N)c(Cl)c2)CC1)N1CCC(CN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C42H48ClN9O6/c1-26(38(54)47-29-4-8-31(9-5-29)58-32-7-3-28(23-44)35(43)22-32)24-46-42(45-2)51-15-13-27(14-16-51)25-49-17-19-50(20-18-49)30-6-10-33-34(21-30)41(57)52(40(33)56)36-11-12-37(53)48-39(36)55/h3,6-7,10,21-22,24,27,29,31,36H,2,4-5,8-9,11-20,25H2,1H3,(H,47,54)(H,48,53,55)/b26-24+,46-42+
• InChIKey: RTANCWCNGKKBSZ-GEUHUQDCSA-N
• XLogP: 3.91
• TPSA: 180.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.36
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide (CID 167110284) is (E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide is C=N/C(=N\C=C(/C)C(=O)NC1CCC(Oc2ccc(C#N)c(Cl)c2)CC1)N1CCC(CN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of (E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide?

The InChIKey is RTANCWCNGKKBSZ-GEUHUQDCSA-N. The full InChI is InChI=1S/C42H48ClN9O6/c1-26(38(54)47-29-4-8-31(9-5-29)58-32-7-3-28(23-44)35(43)22-32)24-46-42(45-2)51-15-13-27(14-16-51)25-49-17-19-50(20-18-49)30-6-10-33-34(21-30)41(57)52(40(33)56)36-11-12-37(53)48-39(36)55/h3,6-7,10,21-22,24,27,29,31,36H,2,4-5,8-9,11-20,25H2,1H3,(H,47,54)(H,48,53,55)/b26-24+,46-42+.

What are the key properties of (E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide?

(E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide has a molecular weight of 810.36 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3-[[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-(methylideneamino)methylidene]amino]-2-methylprop-2-enamide is sourced from PubChem (CID 167110284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).