N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide

C44H48ClN7O5 — CID 159979306

IUPACN-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
SMILES[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=C)NC6=O)C7=O)CC5)CC4)cc3)CC2)cc1Cl
InChIInChI=1S/C44H48ClN7O5/c1-28-3-16-40(42(54)47-28)52-43(55)36-14-10-33(25-37(36)44(52)56)51-23-21-49(22-24-51)27-29-17-19-50(20-18-29)32-8-4-30(5-9-32)41(53)48-31-6-11-34(12-7-31)57-35-13-15-39(46-2)38(45)26-35/h4-5,8-10,13-15,25-26,29,31,34,40H,1,3,6-7,11-12,16-24,27H2,(H,47,54)(H,48,53)
InChIKeyOFOBSHZAZHIFBS-UHFFFAOYSA-N
MW790.37 g/mol
LogP6.44
Rot. Bonds9

About N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 159979306) has the molecular formula C44H48ClN7O5 and a molecular weight of 790.37 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
PubChem CID159979306
Molecular FormulaC44H48ClN7O5
Molecular Weight790.37 g/mol
Exact Mass789.34
IUPAC NameN-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
SMILES[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=C)NC6=O)C7=O)CC5)CC4)cc3)CC2)cc1Cl
InChIInChI=1S/C44H48ClN7O5/c1-28-3-16-40(42(54)47-28)52-43(55)36-14-10-33(25-37(36)44(52)56)51-23-21-49(22-24-51)27-29-17-19-50(20-18-29)32-8-4-30(5-9-32)41(53)48-31-6-11-34(12-7-31)57-35-13-15-39(46-2)38(45)26-35/h4-5,8-10,13-15,25-26,29,31,34,40H,1,3,6-7,11-12,16-24,27H2,(H,47,54)(H,48,53)
InChIKeyOFOBSHZAZHIFBS-UHFFFAOYSA-N
XLogP6.44
TPSA118.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.37
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloro-4-methylphenoxy)cyclohexyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 163403344
5-[4-[[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022584
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 162212215
N-[4-(3-chloro-4-methylphenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 163403343
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide
CID 167417433
N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
CID 168856316
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]benzamide
CID 134414302
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 146980064
5-[4-[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022760
5-[(3R)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046175
5-[4-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166045920
5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022738

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide?
The IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide (CID 159979306) is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide.
What is the SMILES notation for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide?
The canonical SMILES for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=C)NC6=O)C7=O)CC5)CC4)cc3)CC2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide?
The InChIKey is OFOBSHZAZHIFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48ClN7O5/c1-28-3-16-40(42(54)47-28)52-43(55)36-14-10-33(25-37(36)44(52)56)51-23-21-49(22-24-51)27-29-17-19-50(20-18-29)32-8-4-30(5-9-32)41(53)48-31-6-11-34(12-7-31)57-35-13-15-39(46-2)38(45)26-35/h4-5,8-10,13-15,25-26,29,31,34,40H,1,3,6-7,11-12,16-24,27H2,(H,47,54)(H,48,53).
What are the key properties of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide?
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 790.37 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 159979306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).