2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C43H48ClN9O6 — CID 162650865

IUPAC2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]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(CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl
InChIInChI=1S/C43H48ClN9O6/c44-34-23-31(12-9-27(34)24-45)59-32-21-29-10-11-30(22-32)52(29)40(56)28-25-47-43(48-26-28)51-19-17-50(18-20-51)16-5-3-1-2-4-15-46-35-8-6-7-33-38(35)42(58)53(41(33)57)36-13-14-37(54)49-39(36)55/h6-9,12,23,25-26,29-30,32,36,46H,1-5,10-11,13-22H2,(H,49,54,55)/t29-,30+,32?,36?
InChIKeyGULKUUXOCUYTIM-QKOHXAANSA-N
MW822.37 g/mol
LogP4.80
Rot. Bonds14

About 2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 162650865) has the molecular formula C43H48ClN9O6 and a molecular weight of 822.37 g/mol. Its IUPAC name is 2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID162650865
Molecular FormulaC43H48ClN9O6
Molecular Weight822.37 g/mol
Exact Mass821.34
IUPAC Name2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]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(CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl
InChIInChI=1S/C43H48ClN9O6/c44-34-23-31(12-9-27(34)24-45)59-32-21-29-10-11-30(22-32)52(29)40(56)28-25-47-43(48-26-28)51-19-17-50(18-20-51)16-5-3-1-2-4-15-46-35-8-6-7-33-38(35)42(58)53(41(33)57)36-13-14-37(54)49-39(36)55/h6-9,12,23,25-26,29-30,32,36,46H,1-5,10-11,13-22H2,(H,49,54,55)/t29-,30+,32?,36?
InChIKeyGULKUUXOCUYTIM-QKOHXAANSA-N
XLogP4.80
TPSA181.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.37
LogP ≤ 54.80
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-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]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-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The IUPAC name of 2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 162650865) is 2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]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-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]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(CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is GULKUUXOCUYTIM-QKOHXAANSA-N. The full InChI is InChI=1S/C43H48ClN9O6/c44-34-23-31(12-9-27(34)24-45)59-32-21-29-10-11-30(22-32)52(29)40(56)28-25-47-43(48-26-28)51-19-17-50(18-20-51)16-5-3-1-2-4-15-46-35-8-6-7-33-38(35)42(58)53(41(33)57)36-13-14-37(54)49-39(36)55/h6-9,12,23,25-26,29-30,32,36,46H,1-5,10-11,13-22H2,(H,49,54,55)/t29-,30+,32?,36?.
What are the key properties of 2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 822.37 g/mol, XLogP of 4.80, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 162650865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).