3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C49H52ClFN8O5 — CID 167091271

IUPAC3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCC4(CCN(CC5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C49H52ClFN8O5/c1-48(2,34-23-32(28-52)24-35(50)25-34)33-3-5-37(6-4-33)64-30-36-9-16-53-47(54-36)58-21-14-49(15-22-58)12-19-56(20-13-49)29-31-10-17-57(18-11-31)42-27-39-38(26-40(42)51)45(62)59(46(39)63)41-7-8-43(60)55-44(41)61/h3-6,9,16,23-27,31,41H,7-8,10-15,17-22,29-30H2,1-2H3,(H,55,60,61)
InChIKeyBXMHBNAGLVGTQF-UHFFFAOYSA-N
MW887.46 g/mol
LogP7.05
Rot. Bonds10

About 3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 167091271) has the molecular formula C49H52ClFN8O5 and a molecular weight of 887.46 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID167091271
Molecular FormulaC49H52ClFN8O5
Molecular Weight887.46 g/mol
Exact Mass886.37
IUPAC Name3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCC4(CCN(CC5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C49H52ClFN8O5/c1-48(2,34-23-32(28-52)24-35(50)25-34)33-3-5-37(6-4-33)64-30-36-9-16-53-47(54-36)58-21-14-49(15-22-58)12-19-56(20-13-49)29-31-10-17-57(18-11-31)42-27-39-38(26-40(42)51)45(62)59(46(39)63)41-7-8-43(60)55-44(41)61/h3-6,9,16,23-27,31,41H,7-8,10-15,17-22,29-30H2,1-2H3,(H,55,60,61)
InChIKeyBXMHBNAGLVGTQF-UHFFFAOYSA-N
XLogP7.05
TPSA152.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.46
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 167091271) is 3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CCC4(CCN(CC5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is BXMHBNAGLVGTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52ClFN8O5/c1-48(2,34-23-32(28-52)24-35(50)25-34)33-3-5-37(6-4-33)64-30-36-9-16-53-47(54-36)58-21-14-49(15-22-58)12-19-56(20-13-49)29-31-10-17-57(18-11-31)42-27-39-38(26-40(42)51)45(62)59(46(39)63)41-7-8-43(60)55-44(41)61/h3-6,9,16,23-27,31,41H,7-8,10-15,17-22,29-30H2,1-2H3,(H,55,60,61).
What are the key properties of 3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 887.46 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[4-[[2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 167091271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).