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

C36H35ClN6O6 — CID 162439032

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc(NCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1Cl
InChIInChI=1S/C36H35ClN6O6/c37-30-19-27(10-4-22(30)20-38)49-26-11-7-24(8-12-26)41-33(45)21-2-5-23(6-3-21)39-16-1-17-40-25-9-13-28-29(18-25)36(48)43(35(28)47)31-14-15-32(44)42-34(31)46/h2-6,9-10,13,18-19,24,26,31,39-40H,1,7-8,11-12,14-17H2,(H,41,45)(H,42,44,46)
InChIKeyXLWFMSWFAKUJON-UHFFFAOYSA-N
MW683.17 g/mol
LogP4.65
Rot. Bonds11

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

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide (PubChem CID 162439032) has the molecular formula C36H35ClN6O6 and a molecular weight of 683.17 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide
PubChem CID162439032
Molecular FormulaC36H35ClN6O6
Molecular Weight683.17 g/mol
Exact Mass682.23
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc(NCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1Cl
InChIInChI=1S/C36H35ClN6O6/c37-30-19-27(10-4-22(30)20-38)49-26-11-7-24(8-12-26)41-33(45)21-2-5-23(6-3-21)39-16-1-17-40-25-9-13-28-29(18-25)36(48)43(35(28)47)31-14-15-32(44)42-34(31)46/h2-6,9-10,13,18-19,24,26,31,39-40H,1,7-8,11-12,14-17H2,(H,41,45)(H,42,44,46)
InChIKeyXLWFMSWFAKUJON-UHFFFAOYSA-N
XLogP4.65
TPSA169.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.17
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide (CID 162439032) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(NCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide?
The InChIKey is XLWFMSWFAKUJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN6O6/c37-30-19-27(10-4-22(30)20-38)49-26-11-7-24(8-12-26)41-33(45)21-2-5-23(6-3-21)39-16-1-17-40-25-9-13-28-29(18-25)36(48)43(35(28)47)31-14-15-32(44)42-34(31)46/h2-6,9-10,13,18-19,24,26,31,39-40H,1,7-8,11-12,14-17H2,(H,41,45)(H,42,44,46).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide has a molecular weight of 683.17 g/mol, XLogP of 4.65, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]benzamide is sourced from PubChem (CID 162439032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).