1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C49H57N9O9 — CID 159022305

About 1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 159022305) has the molecular formula C49H57N9O9 and a molecular weight of 916.05 g/mol. Its IUPAC name is 1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• PubChem CID: 159022305
• Molecular Formula: C49H57N9O9
• Molecular Weight: 916.05 g/mol
• Exact Mass: 915.43
• IUPAC Name: 1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• SMILES: N#Cc1cnc2c(cnn2-c2cc(NC3CC3)c(C(=O)CC3CCC(C(=O)CCCOCCCCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)c1
• InChI: InChI=1S/C49H57N9O9/c50-27-32-24-34-29-54-58(46(34)53-28-32)43-26-39(55-35-13-14-35)37(30-52-43)42(60)25-31-9-11-33(12-10-31)41(59)8-5-20-65-18-2-1-3-19-66-22-23-67-21-17-51-38-7-4-6-36-45(38)49(64)57(48(36)63)40-15-16-44(61)56-47(40)62/h4,6-7,24,26,28-31,33,35,40,51H,1-3,5,8-23,25H2,(H,52,55)(H,56,61,62)
• InChIKey: JTVUCUNYOQXRBD-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 236.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.05
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The IUPAC name of 1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 159022305) is 1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

What is the SMILES notation for 1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is N#Cc1cnc2c(cnn2-c2cc(NC3CC3)c(C(=O)CC3CCC(C(=O)CCCOCCCCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)c1.

What is the InChIKey of 1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The InChIKey is JTVUCUNYOQXRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N9O9/c50-27-32-24-34-29-54-58(46(34)53-28-32)43-26-39(55-35-13-14-35)37(30-52-43)42(60)25-31-9-11-33(12-10-31)41(59)8-5-20-65-18-2-1-3-19-66-22-23-67-21-17-51-38-7-4-6-36-45(38)49(64)57(48(36)63)40-15-16-44(61)56-47(40)62/h4,6-7,24,26,28-31,33,35,40,51H,1-3,5,8-23,25H2,(H,52,55)(H,56,61,62).

What are the key properties of 1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 916.05 g/mol, XLogP of 5.72, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyclopropylamino)-5-[2-[4-[4-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]pentoxy]butanoyl]cyclohexyl]acetyl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 159022305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).