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

C41H44ClN9O6 — CID 162648039

IUPAC2-chloro-4-[[(1R,5S)-8-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]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(CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl
InChIInChI=1S/C41H44ClN9O6/c42-34-21-30(8-4-25(34)22-43)57-31-19-28-6-7-29(20-31)50(28)38(54)26-23-45-41(46-24-26)49-16-14-48(15-17-49)13-3-1-2-12-44-27-5-9-32-33(18-27)40(56)51(39(32)55)35-10-11-36(52)47-37(35)53/h4-5,8-9,18,21,23-24,28-29,31,35,44H,1-3,6-7,10-17,19-20H2,(H,47,52,53)/t28-,29+,31?,35?
InChIKeyHSHGEAOSBLMTSN-ALRVLZLGSA-N
MW794.31 g/mol
LogP4.02
Rot. Bonds12

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

2-chloro-4-[[(1R,5S)-8-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 162648039) has the molecular formula C41H44ClN9O6 and a molecular weight of 794.31 g/mol. Its IUPAC name is 2-chloro-4-[[(1R,5S)-8-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID162648039
Molecular FormulaC41H44ClN9O6
Molecular Weight794.31 g/mol
Exact Mass793.31
IUPAC Name2-chloro-4-[[(1R,5S)-8-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]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(CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl
InChIInChI=1S/C41H44ClN9O6/c42-34-21-30(8-4-25(34)22-43)57-31-19-28-6-7-29(20-31)50(28)38(54)26-23-45-41(46-24-26)49-16-14-48(15-17-49)13-3-1-2-12-44-27-5-9-32-33(18-27)40(56)51(39(32)55)35-10-11-36(52)47-37(35)53/h4-5,8-9,18,21,23-24,28-29,31,35,44H,1-3,6-7,10-17,19-20H2,(H,47,52,53)/t28-,29+,31?,35?
InChIKeyHSHGEAOSBLMTSN-ALRVLZLGSA-N
XLogP4.02
TPSA181.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.31
LogP ≤ 54.02
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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 162648039) is 2-chloro-4-[[(1R,5S)-8-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]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(CCCCCNc4ccc5c(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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is HSHGEAOSBLMTSN-ALRVLZLGSA-N. The full InChI is InChI=1S/C41H44ClN9O6/c42-34-21-30(8-4-25(34)22-43)57-31-19-28-6-7-29(20-31)50(28)38(54)26-23-45-41(46-24-26)49-16-14-48(15-17-49)13-3-1-2-12-44-27-5-9-32-33(18-27)40(56)51(39(32)55)35-10-11-36(52)47-37(35)53/h4-5,8-9,18,21,23-24,28-29,31,35,44H,1-3,6-7,10-17,19-20H2,(H,47,52,53)/t28-,29+,31?,35?.
What are the key properties of 2-chloro-4-[[(1R,5S)-8-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
2-chloro-4-[[(1R,5S)-8-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 794.31 g/mol, XLogP of 4.02, 12 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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 162648039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).