4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile

C45H46FN7O5 — CID 156709721

IUPAC4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile
SMILESCc1c(N2CC3(CCN(c4ccc(C(=O)N5CCC(N6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)cc4)CC3)CC23CC3)ccc(C#N)c1F
InChIInChI=1S/C45H46FN7O5/c1-27-36(7-4-29(22-47)39(27)46)52-26-44(25-45(52)12-13-45)14-18-49(19-15-44)32-5-2-28(3-6-32)41(56)50-16-10-33(11-17-50)51-23-30-20-34-35(21-31(30)24-51)43(58)53(42(34)57)37-8-9-38(54)48-40(37)55/h2-7,20-21,33,37H,8-19,23-26H2,1H3,(H,48,54,55)
InChIKeyVYMKTQCLYRACKM-UHFFFAOYSA-N
MW783.90 g/mol
LogP5.06
Rot. Bonds5

About 4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile

4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile (PubChem CID 156709721) has the molecular formula C45H46FN7O5 and a molecular weight of 783.90 g/mol. Its IUPAC name is 4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile
PubChem CID156709721
Molecular FormulaC45H46FN7O5
Molecular Weight783.90 g/mol
Exact Mass783.35
IUPAC Name4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile
SMILESCc1c(N2CC3(CCN(c4ccc(C(=O)N5CCC(N6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)cc4)CC3)CC23CC3)ccc(C#N)c1F
InChIInChI=1S/C45H46FN7O5/c1-27-36(7-4-29(22-47)39(27)46)52-26-44(25-45(52)12-13-45)14-18-49(19-15-44)32-5-2-28(3-6-32)41(56)50-16-10-33(11-17-50)51-23-30-20-34-35(21-31(30)24-51)43(58)53(42(34)57)37-8-9-38(54)48-40(37)55/h2-7,20-21,33,37H,8-19,23-26H2,1H3,(H,48,54,55)
InChIKeyVYMKTQCLYRACKM-UHFFFAOYSA-N
XLogP5.06
TPSA137.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.90
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile with MolForge

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Related Compounds

4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile
CID 170394001
2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 166847124
2-(2,6-dioxopiperidin-3-yl)-6-[1-[4-[(3S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 166046131
2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile
CID 166847193
5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046021
2-chloro-4-[(3S)-8-[4-[4-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 164919835
2-chloro-4-[(3S)-8-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 164919839
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]azetidin-1-yl]piperidin-1-yl]benzamide
CID 166846949
5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046200
5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046231
6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 171719709
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 4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile?
The IUPAC name of 4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile (CID 156709721) is 4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile.
What is the SMILES notation for 4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile?
The canonical SMILES for 4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile is Cc1c(N2CC3(CCN(c4ccc(C(=O)N5CCC(N6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)cc4)CC3)CC23CC3)ccc(C#N)c1F.
What is the InChIKey of 4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile?
The InChIKey is VYMKTQCLYRACKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46FN7O5/c1-27-36(7-4-29(22-47)39(27)46)52-26-44(25-45(52)12-13-45)14-18-49(19-15-44)32-5-2-28(3-6-32)41(56)50-16-10-33(11-17-50)51-23-30-20-34-35(21-31(30)24-51)43(58)53(42(34)57)37-8-9-38(54)48-40(37)55/h2-7,20-21,33,37H,8-19,23-26H2,1H3,(H,48,54,55).
What are the key properties of 4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile?
4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile has a molecular weight of 783.90 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8,12-diazadispiro[2.1.55.23]dodecan-12-yl]-2-fluoro-3-methylbenzonitrile is sourced from PubChem (CID 156709721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).