[(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate

C40H46N8O8 — CID 170612611

IUPAC[(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate
SMILESC[C@H]1COCCN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)n[nH]2)C1
InChIInChI=1S/C40H46N8O8/c1-24-23-55-17-16-47(24)40(54)56-29-8-6-27(19-29)32-21-34(44-43-32)41-36(50)18-25-2-4-26(5-3-25)22-45-12-14-46(15-13-45)28-7-9-30-31(20-28)39(53)48(38(30)52)33-10-11-35(49)42-37(33)51/h2-5,7,9,20-21,24,27,29,33H,6,8,10-19,22-23H2,1H3,(H,42,49,51)(H2,41,43,44,50)/t24-,27-,29+,33?/m0/s1
InChIKeyORLCZCCZRAKTSI-ANAGSNMRSA-N
MW766.86 g/mol
LogP2.81
Rot. Bonds9

About [(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate

[(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate (PubChem CID 170612611) has the molecular formula C40H46N8O8 and a molecular weight of 766.86 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate
PubChem CID170612611
Molecular FormulaC40H46N8O8
Molecular Weight766.86 g/mol
Exact Mass766.34
IUPAC Name[(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate
SMILESC[C@H]1COCCN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)n[nH]2)C1
InChIInChI=1S/C40H46N8O8/c1-24-23-55-17-16-47(24)40(54)56-29-8-6-27(19-29)32-21-34(44-43-32)41-36(50)18-25-2-4-26(5-3-25)22-45-12-14-46(15-13-45)28-7-9-30-31(20-28)39(53)48(38(30)52)33-10-11-35(49)42-37(33)51/h2-5,7,9,20-21,24,27,29,33H,6,8,10-19,22-23H2,1H3,(H,42,49,51)(H2,41,43,44,50)/t24-,27-,29+,33?/m0/s1
InChIKeyORLCZCCZRAKTSI-ANAGSNMRSA-N
XLogP2.81
TPSA186.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate with MolForge

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Related Compounds

[(1R,3S)-3-[3-[[2-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170612614
[(1R,3S)-3-[3-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170612552
[(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170612585
[(1R,3S)-3-[3-[[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170612466
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]phenyl]-N-[5-[(1S,3R)-3-pyridin-2-yloxycyclopentyl]-1H-pyrazol-3-yl]acetamide
CID 170612491
[(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170612558
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136867
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]-N-[5-[(1S,3R)-3-pyridin-4-yloxycyclopentyl]-1H-pyrazol-3-yl]acetamide
CID 170612514
N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide
CID 170612468
5-[[4-(6-amino-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168872170
2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134414030
[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
CID 162482472

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate?
The IUPAC name of [(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate (CID 170612611) is [(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate is C[C@H]1COCCN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate?
The InChIKey is ORLCZCCZRAKTSI-ANAGSNMRSA-N. The full InChI is InChI=1S/C40H46N8O8/c1-24-23-55-17-16-47(24)40(54)56-29-8-6-27(19-29)32-21-34(44-43-32)41-36(50)18-25-2-4-26(5-3-25)22-45-12-14-46(15-13-45)28-7-9-30-31(20-28)39(53)48(38(30)52)33-10-11-35(49)42-37(33)51/h2-5,7,9,20-21,24,27,29,33H,6,8,10-19,22-23H2,1H3,(H,42,49,51)(H2,41,43,44,50)/t24-,27-,29+,33?/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate?
[(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate has a molecular weight of 766.86 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (3S)-3-methylmorpholine-4-carboxylate is sourced from PubChem (CID 170612611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).