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

C39H40ClN9O6 — CID 162676273

IUPAC2-chloro-4-[[(1R,5S)-8-[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]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(CCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl
InChIInChI=1S/C39H40ClN9O6/c40-32-19-28(6-2-23(32)20-41)55-29-17-26-4-5-27(18-29)48(26)36(52)24-21-43-39(44-22-24)47-14-12-46(13-15-47)11-1-10-42-25-3-7-30-31(16-25)38(54)49(37(30)53)33-8-9-34(50)45-35(33)51/h2-3,6-7,16,19,21-22,26-27,29,33,42H,1,4-5,8-15,17-18H2,(H,45,50,51)/t26-,27+,29?,33?
InChIKeyTUPOGIPNVDAHBP-YSSQERPTSA-N
MW766.26 g/mol
LogP3.24
Rot. Bonds10

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

2-chloro-4-[[(1R,5S)-8-[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 162676273) has the molecular formula C39H40ClN9O6 and a molecular weight of 766.26 g/mol. Its IUPAC name is 2-chloro-4-[[(1R,5S)-8-[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID162676273
Molecular FormulaC39H40ClN9O6
Molecular Weight766.26 g/mol
Exact Mass765.28
IUPAC Name2-chloro-4-[[(1R,5S)-8-[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]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(CCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1Cl
InChIInChI=1S/C39H40ClN9O6/c40-32-19-28(6-2-23(32)20-41)55-29-17-26-4-5-27(18-29)48(26)36(52)24-21-43-39(44-22-24)47-14-12-46(13-15-47)11-1-10-42-25-3-7-30-31(16-25)38(54)49(37(30)53)33-8-9-34(50)45-35(33)51/h2-3,6-7,16,19,21-22,26-27,29,33,42H,1,4-5,8-15,17-18H2,(H,45,50,51)/t26-,27+,29?,33?
InChIKeyTUPOGIPNVDAHBP-YSSQERPTSA-N
XLogP3.24
TPSA181.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.26
LogP ≤ 53.24
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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 162676273) is 2-chloro-4-[[(1R,5S)-8-[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]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(CCCNc4ccc5c(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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is TUPOGIPNVDAHBP-YSSQERPTSA-N. The full InChI is InChI=1S/C39H40ClN9O6/c40-32-19-28(6-2-23(32)20-41)55-29-17-26-4-5-27(18-29)48(26)36(52)24-21-43-39(44-22-24)47-14-12-46(13-15-47)11-1-10-42-25-3-7-30-31(16-25)38(54)49(37(30)53)33-8-9-34(50)45-35(33)51/h2-3,6-7,16,19,21-22,26-27,29,33,42H,1,4-5,8-15,17-18H2,(H,45,50,51)/t26-,27+,29?,33?.
What are the key properties of 2-chloro-4-[[(1R,5S)-8-[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
2-chloro-4-[[(1R,5S)-8-[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 766.26 g/mol, XLogP of 3.24, 10 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperazin-1-yl]pyrimidine-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 162676273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).