N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide

C42H46ClN7O6 — CID 162438943

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCN(CCCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1Cl
InChIInChI=1S/C42H46ClN7O6/c43-36-25-33(12-6-28(36)26-44)56-32-13-7-29(8-14-32)46-39(52)27-4-10-31(11-5-27)49-22-20-48(21-23-49)19-3-1-2-18-45-30-9-15-34-35(24-30)42(55)50(41(34)54)37-16-17-38(51)47-40(37)53/h4-6,9-12,15,24-25,29,32,37,45H,1-3,7-8,13-14,16-23H2,(H,46,52)(H,47,51,53)
InChIKeyRIBBYHBSLKRREX-UHFFFAOYSA-N
MW780.33 g/mol
LogP5.14
Rot. Bonds13

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide (PubChem CID 162438943) has the molecular formula C42H46ClN7O6 and a molecular weight of 780.33 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide
PubChem CID162438943
Molecular FormulaC42H46ClN7O6
Molecular Weight780.33 g/mol
Exact Mass779.32
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCN(CCCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1Cl
InChIInChI=1S/C42H46ClN7O6/c43-36-25-33(12-6-28(36)26-44)56-32-13-7-29(8-14-32)46-39(52)27-4-10-31(11-5-27)49-22-20-48(21-23-49)19-3-1-2-18-45-30-9-15-34-35(24-30)42(55)50(41(34)54)37-16-17-38(51)47-40(37)53/h4-6,9-12,15,24-25,29,32,37,45H,1-3,7-8,13-14,16-23H2,(H,46,52)(H,47,51,53)
InChIKeyRIBBYHBSLKRREX-UHFFFAOYSA-N
XLogP5.14
TPSA164.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.33
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide (CID 162438943) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCN(CCCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide?
The InChIKey is RIBBYHBSLKRREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClN7O6/c43-36-25-33(12-6-28(36)26-44)56-32-13-7-29(8-14-32)46-39(52)27-4-10-31(11-5-27)49-22-20-48(21-23-49)19-3-1-2-18-45-30-9-15-34-35(24-30)42(55)50(41(34)54)37-16-17-38(51)47-40(37)53/h4-6,9-12,15,24-25,29,32,37,45H,1-3,7-8,13-14,16-23H2,(H,46,52)(H,47,51,53).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide has a molecular weight of 780.33 g/mol, XLogP of 5.14, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162438943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).