1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide

C40H46N8O6 — CID 175867299

IUPAC1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESC[C@H]1CCCN1Cc1nc2ccc(NC(=O)C3=CC=CC(CCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)(C(N)=O)C3)cc2[nH]1
InChIInChI=1S/C40H46N8O6/c1-24-8-7-19-47(24)23-33-44-30-13-11-27(21-31(30)45-33)43-35(50)25-9-6-17-40(22-25,39(41)54)16-4-2-3-5-18-42-26-10-12-28-29(20-26)38(53)48(37(28)52)32-14-15-34(49)46-36(32)51/h6,9-13,17,20-21,24,32,42H,2-5,7-8,14-16,18-19,22-23H2,1H3,(H2,41,54)(H,43,50)(H,44,45)(H,46,49,51)/t24-,32?,40?/m0/s1
InChIKeyZNNATXPWVGURKE-SSCYWRNWSA-N
MW734.86 g/mol
LogP4.31
Rot. Bonds14

About 1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide

1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 175867299) has the molecular formula C40H46N8O6 and a molecular weight of 734.86 g/mol. Its IUPAC name is 1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID175867299
Molecular FormulaC40H46N8O6
Molecular Weight734.86 g/mol
Exact Mass734.35
IUPAC Name1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESC[C@H]1CCCN1Cc1nc2ccc(NC(=O)C3=CC=CC(CCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)(C(N)=O)C3)cc2[nH]1
InChIInChI=1S/C40H46N8O6/c1-24-8-7-19-47(24)23-33-44-30-13-11-27(21-31(30)45-33)43-35(50)25-9-6-17-40(22-25,39(41)54)16-4-2-3-5-18-42-26-10-12-28-29(20-26)38(53)48(37(28)52)32-14-15-34(49)46-36(32)51/h6,9-13,17,20-21,24,32,42H,2-5,7-8,14-16,18-19,22-23H2,1H3,(H2,41,54)(H,43,50)(H,44,45)(H,46,49,51)/t24-,32?,40?/m0/s1
InChIKeyZNNATXPWVGURKE-SSCYWRNWSA-N
XLogP4.31
TPSA199.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.86
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide with MolForge

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Related Compounds

4-[5-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]-1,3,4-oxadiazol-2-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508468
1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
CID 163266022
1-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
CID 167039503
1-N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
CID 167039502
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333
4-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508420
4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508491
4-[1-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508447
4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508466
4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508384
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decyl carbamate
CID 175555570
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl carbamate
CID 175555564

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide (CID 175867299) is 1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide is C[C@H]1CCCN1Cc1nc2ccc(NC(=O)C3=CC=CC(CCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)(C(N)=O)C3)cc2[nH]1.
What is the InChIKey of 1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is ZNNATXPWVGURKE-SSCYWRNWSA-N. The full InChI is InChI=1S/C40H46N8O6/c1-24-8-7-19-47(24)23-33-44-30-13-11-27(21-31(30)45-33)43-35(50)25-9-6-17-40(22-25,39(41)54)16-4-2-3-5-18-42-26-10-12-28-29(20-26)38(53)48(37(28)52)32-14-15-34(49)46-36(32)51/h6,9-13,17,20-21,24,32,42H,2-5,7-8,14-16,18-19,22-23H2,1H3,(H2,41,54)(H,43,50)(H,44,45)(H,46,49,51)/t24-,32?,40?/m0/s1.
What are the key properties of 1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide?
1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 734.86 g/mol, XLogP of 4.31, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl]-3-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]cyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 175867299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).