4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide

C44H47N9O9 — CID 171345173

IUPAC4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ccc1C(=O)NC1CCC(C(=O)NCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C44H47N9O9/c1-25(2)49-33-21-30(52-17-14-28-20-26(22-45)23-48-39(28)52)10-11-31(33)41(57)50-29-8-6-27(7-9-29)40(56)47-16-19-61-18-15-46-37(55)24-62-35-5-3-4-32-38(35)44(60)53(43(32)59)34-12-13-36(54)51-42(34)58/h3-5,10-11,14,17,20-21,23,25,27,29,34,49H,6-9,12-13,15-16,18-19,24H2,1-2H3,(H,46,55)(H,47,56)(H,50,57)(H,51,54,58)
InChIKeyUXAPQGBETYKLBT-UHFFFAOYSA-N
MW845.91 g/mol
LogP2.74
Rot. Bonds16

About 4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide

4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide (PubChem CID 171345173) has the molecular formula C44H47N9O9 and a molecular weight of 845.91 g/mol. Its IUPAC name is 4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide.

Molecular Properties

Compound Name4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide
PubChem CID171345173
Molecular FormulaC44H47N9O9
Molecular Weight845.91 g/mol
Exact Mass845.35
IUPAC Name4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ccc1C(=O)NC1CCC(C(=O)NCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C44H47N9O9/c1-25(2)49-33-21-30(52-17-14-28-20-26(22-45)23-48-39(28)52)10-11-31(33)41(57)50-29-8-6-27(7-9-29)40(56)47-16-19-61-18-15-46-37(55)24-62-35-5-3-4-32-38(35)44(60)53(43(32)59)34-12-13-36(54)51-42(34)58/h3-5,10-11,14,17,20-21,23,25,27,29,34,49H,6-9,12-13,15-16,18-19,24H2,1-2H3,(H,46,55)(H,47,56)(H,50,57)(H,51,54,58)
InChIKeyUXAPQGBETYKLBT-UHFFFAOYSA-N
XLogP2.74
TPSA242.95 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.91
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide?
The IUPAC name of 4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide (CID 171345173) is 4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide.
What is the SMILES notation for 4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide?
The canonical SMILES for 4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide is CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ccc1C(=O)NC1CCC(C(=O)NCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide?
The InChIKey is UXAPQGBETYKLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N9O9/c1-25(2)49-33-21-30(52-17-14-28-20-26(22-45)23-48-39(28)52)10-11-31(33)41(57)50-29-8-6-27(7-9-29)40(56)47-16-19-61-18-15-46-37(55)24-62-35-5-3-4-32-38(35)44(60)53(43(32)59)34-12-13-36(54)51-42(34)58/h3-5,10-11,14,17,20-21,23,25,27,29,34,49H,6-9,12-13,15-16,18-19,24H2,1-2H3,(H,46,55)(H,47,56)(H,50,57)(H,51,54,58).
What are the key properties of 4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide?
4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide has a molecular weight of 845.91 g/mol, XLogP of 2.74, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide is sourced from PubChem (CID 171345173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).