2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C40H42ClN9O6 — CID 162671487

IUPAC2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESN#Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2cnc(N3CCN(CCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl
InChIInChI=1S/C40H42ClN9O6/c41-33-20-29(7-3-24(33)21-42)56-30-18-27-5-6-28(19-30)49(27)37(53)25-22-44-40(45-23-25)48-15-13-47(14-16-48)12-2-1-11-43-26-4-8-31-32(17-26)39(55)50(38(31)54)34-9-10-35(51)46-36(34)52/h3-4,7-8,17,20,22-23,27-28,30,34,43H,1-2,5-6,9-16,18-19H2,(H,46,51,52)/t27-,28+,30?,34?
InChIKeySPOCQMKHKXQYMP-HJLLCNFJSA-N
MW780.29 g/mol
LogP3.63
Rot. Bonds11

About 2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 162671487) has the molecular formula C40H42ClN9O6 and a molecular weight of 780.29 g/mol. Its IUPAC name is 2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID162671487
Molecular FormulaC40H42ClN9O6
Molecular Weight780.29 g/mol
Exact Mass779.29
IUPAC Name2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESN#Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2cnc(N3CCN(CCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl
InChIInChI=1S/C40H42ClN9O6/c41-33-20-29(7-3-24(33)21-42)56-30-18-27-5-6-28(19-30)49(27)37(53)25-22-44-40(45-23-25)48-15-13-47(14-16-48)12-2-1-11-43-26-4-8-31-32(17-26)39(55)50(38(31)54)34-9-10-35(51)46-36(34)52/h3-4,7-8,17,20,22-23,27-28,30,34,43H,1-2,5-6,9-16,18-19H2,(H,46,51,52)/t27-,28+,30?,34?
InChIKeySPOCQMKHKXQYMP-HJLLCNFJSA-N
XLogP3.63
TPSA181.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.29
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The IUPAC name of 2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 162671487) is 2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is N#Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2cnc(N3CCN(CCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is SPOCQMKHKXQYMP-HJLLCNFJSA-N. The full InChI is InChI=1S/C40H42ClN9O6/c41-33-20-29(7-3-24(33)21-42)56-30-18-27-5-6-28(19-30)49(27)37(53)25-22-44-40(45-23-25)48-15-13-47(14-16-48)12-2-1-11-43-26-4-8-31-32(17-26)39(55)50(38(31)54)34-9-10-35(51)46-36(34)52/h3-4,7-8,17,20,22-23,27-28,30,34,43H,1-2,5-6,9-16,18-19H2,(H,46,51,52)/t27-,28+,30?,34?.
What are the key properties of 2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 780.29 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1S,5R)-8-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 162671487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).