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

C43H48ClN9O6 — CID 162647505

IUPAC2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-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(CCCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl
InChIInChI=1S/C43H48ClN9O6/c44-36-23-32(10-6-27(36)24-45)59-33-21-30-8-9-31(22-33)52(30)40(56)28-25-47-43(48-26-28)51-18-16-50(17-19-51)15-5-3-1-2-4-14-46-29-7-11-34-35(20-29)42(58)53(41(34)57)37-12-13-38(54)49-39(37)55/h6-7,10-11,20,23,25-26,30-31,33,37,46H,1-5,8-9,12-19,21-22H2,(H,49,54,55)/t30-,31+,33?,37?
InChIKeyKVOALCQPTVMLMD-KWRPDFAFSA-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-5-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-5-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 162647505) 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-5-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-5-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID162647505
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-5-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(CCCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl
InChIInChI=1S/C43H48ClN9O6/c44-36-23-32(10-6-27(36)24-45)59-33-21-30-8-9-31(22-33)52(30)40(56)28-25-47-43(48-26-28)51-18-16-50(17-19-51)15-5-3-1-2-4-14-46-29-7-11-34-35(20-29)42(58)53(41(34)57)37-12-13-38(54)49-39(37)55/h6-7,10-11,20,23,25-26,30-31,33,37,46H,1-5,8-9,12-19,21-22H2,(H,49,54,55)/t30-,31+,33?,37?
InChIKeyKVOALCQPTVMLMD-KWRPDFAFSA-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-5-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-5-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-5-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 162647505) is 2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-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-5-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-5-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(CCCCCCCNc4ccc5c(c4)C(=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-5-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is KVOALCQPTVMLMD-KWRPDFAFSA-N. The full InChI is InChI=1S/C43H48ClN9O6/c44-36-23-32(10-6-27(36)24-45)59-33-21-30-8-9-31(22-33)52(30)40(56)28-25-47-43(48-26-28)51-18-16-50(17-19-51)15-5-3-1-2-4-14-46-29-7-11-34-35(20-29)42(58)53(41(34)57)37-12-13-38(54)49-39(37)55/h6-7,10-11,20,23,25-26,30-31,33,37,46H,1-5,8-9,12-19,21-22H2,(H,49,54,55)/t30-,31+,33?,37?.
What are the key properties of 2-chloro-4-[[(1R,5S)-8-[2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-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-5-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-5-yl]amino]heptyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 162647505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).