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

C42H46ClN9O6 — CID 162673568

IUPAC2-chloro-4-[[(1S,5R)-8-[2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]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(CCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl
InChIInChI=1S/C42H46ClN9O6/c43-35-22-31(9-5-26(35)23-44)58-32-20-29-7-8-30(21-32)51(29)39(55)27-24-46-42(47-25-27)50-17-15-49(16-18-50)14-4-2-1-3-13-45-28-6-10-33-34(19-28)41(57)52(40(33)56)36-11-12-37(53)48-38(36)54/h5-6,9-10,19,22,24-25,29-30,32,36,45H,1-4,7-8,11-18,20-21H2,(H,48,53,54)/t29-,30+,32?,36?
InChIKeyULIJQLNZMUDUOH-QKOHXAANSA-N
MW808.34 g/mol
LogP4.41
Rot. Bonds13

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

2-chloro-4-[[(1S,5R)-8-[2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 162673568) has the molecular formula C42H46ClN9O6 and a molecular weight of 808.34 g/mol. Its IUPAC name is 2-chloro-4-[[(1S,5R)-8-[2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID162673568
Molecular FormulaC42H46ClN9O6
Molecular Weight808.34 g/mol
Exact Mass807.33
IUPAC Name2-chloro-4-[[(1S,5R)-8-[2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]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(CCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl
InChIInChI=1S/C42H46ClN9O6/c43-35-22-31(9-5-26(35)23-44)58-32-20-29-7-8-30(21-32)51(29)39(55)27-24-46-42(47-25-27)50-17-15-49(16-18-50)14-4-2-1-3-13-45-28-6-10-33-34(19-28)41(57)52(40(33)56)36-11-12-37(53)48-38(36)54/h5-6,9-10,19,22,24-25,29-30,32,36,45H,1-4,7-8,11-18,20-21H2,(H,48,53,54)/t29-,30+,32?,36?
InChIKeyULIJQLNZMUDUOH-QKOHXAANSA-N
XLogP4.41
TPSA181.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.34
LogP ≤ 54.41
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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 162673568) is 2-chloro-4-[[(1S,5R)-8-[2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]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(CCCCCCNc4ccc5c(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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is ULIJQLNZMUDUOH-QKOHXAANSA-N. The full InChI is InChI=1S/C42H46ClN9O6/c43-35-22-31(9-5-26(35)23-44)58-32-20-29-7-8-30(21-32)51(29)39(55)27-24-46-42(47-25-27)50-17-15-49(16-18-50)14-4-2-1-3-13-45-28-6-10-33-34(19-28)41(57)52(40(33)56)36-11-12-37(53)48-38(36)54/h5-6,9-10,19,22,24-25,29-30,32,36,45H,1-4,7-8,11-18,20-21H2,(H,48,53,54)/t29-,30+,32?,36?.
What are the key properties of 2-chloro-4-[[(1S,5R)-8-[2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
2-chloro-4-[[(1S,5R)-8-[2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 808.34 g/mol, XLogP of 4.41, 13 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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 162673568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).