2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione

C45H51ClN8O5 — CID 156709766

IUPAC2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
SMILESCN1CCN(CC2(C)CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1.N#Cc1ccc(N2CCC3(CCN(c4ccc(C=O)cc4)CC3)C2)cc1Cl
InChIInChI=1S/C23H29N5O4.C22H22ClN3O/c1-23(12-26-9-7-25(2)8-10-26)13-27(14-23)15-3-4-16-17(11-15)22(32)28(21(16)31)18-5-6-19(29)24-20(18)30;23-21-13-20(6-3-18(21)14-24)26-12-9-22(16-26)7-10-25(11-8-22)19-4-1-17(15-27)2-5-19/h3-4,11,18H,5-10,12-14H2,1-2H3,(H,24,29,30);1-6,13,15H,7-12,16H2
InChIKeyMLSAALHZZDFFDF-UHFFFAOYSA-N
MW819.41 g/mol
LogP4.68
Rot. Bonds7

About 2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione

2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione (PubChem CID 156709766) has the molecular formula C45H51ClN8O5 and a molecular weight of 819.41 g/mol. Its IUPAC name is 2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
PubChem CID156709766
Molecular FormulaC45H51ClN8O5
Molecular Weight819.41 g/mol
Exact Mass818.37
IUPAC Name2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
SMILESCN1CCN(CC2(C)CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1.N#Cc1ccc(N2CCC3(CCN(c4ccc(C=O)cc4)CC3)C2)cc1Cl
InChIInChI=1S/C23H29N5O4.C22H22ClN3O/c1-23(12-26-9-7-25(2)8-10-26)13-27(14-23)15-3-4-16-17(11-15)22(32)28(21(16)31)18-5-6-19(29)24-20(18)30;23-21-13-20(6-3-18(21)14-24)26-12-9-22(16-26)7-10-25(11-8-22)19-4-1-17(15-27)2-5-19/h3-4,11,18H,5-10,12-14H2,1-2H3,(H,24,29,30);1-6,13,15H,7-12,16H2
InChIKeyMLSAALHZZDFFDF-UHFFFAOYSA-N
XLogP4.68
TPSA140.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-(8-pentyl-2,8-diazaspiro[4.5]decan-2-yl)isoindole-1,3-dione
CID 156729472
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]-4-methylpiperidin-1-yl]benzamide
CID 166847258
2-chloro-4-[(3S)-8-[6-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-methylamino]azetidin-1-yl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 164919845
2-chloro-4-[(3S)-8-[5-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 164919628
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
CID 156709683
2-chloro-4-[(3S)-8-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]amino]piperidin-1-yl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 164919584
2-chloro-4-[3-[2-[4-[6-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
CID 157321397
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide
CID 170049701
2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile
CID 156559000
2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid
CID 155677813
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]-4-hydroxypiperidin-1-yl]benzamide
CID 166847260

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione (CID 156709766) is 2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione is CN1CCN(CC2(C)CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1.N#Cc1ccc(N2CCC3(CCN(c4ccc(C=O)cc4)CC3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione?
The InChIKey is MLSAALHZZDFFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4.C22H22ClN3O/c1-23(12-26-9-7-25(2)8-10-26)13-27(14-23)15-3-4-16-17(11-15)22(32)28(21(16)31)18-5-6-19(29)24-20(18)30;23-21-13-20(6-3-18(21)14-24)26-12-9-22(16-26)7-10-25(11-8-22)19-4-1-17(15-27)2-5-19/h3-4,11,18H,5-10,12-14H2,1-2H3,(H,24,29,30);1-6,13,15H,7-12,16H2.
What are the key properties of 2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione?
2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione has a molecular weight of 819.41 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[8-(4-formylphenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-[3-methyl-3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 156709766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).