N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide

C49H58N10O7 — CID 168969987

About N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide

N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide (PubChem CID 168969987) has the molecular formula C49H58N10O7 and a molecular weight of 899.07 g/mol. Its IUPAC name is N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide
• PubChem CID: 168969987
• Molecular Formula: C49H58N10O7
• Molecular Weight: 899.07 g/mol
• Exact Mass: 898.45
• IUPAC Name: N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide
• SMILES: O=C1CCC(N2Cc3c(NCCOCCCOCCCCCOc4cccc(CNC(=O)c5cccc(NC6(c7nc(-c8ccncc8)n[nH]7)CCNCC6)c5)c4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C49H58N10O7/c60-43-15-14-42(46(62)54-43)59-33-40-39(47(59)63)12-6-13-41(40)52-24-29-65-27-7-26-64-25-2-1-3-28-66-38-11-4-8-34(30-38)32-53-45(61)36-9-5-10-37(31-36)56-49(18-22-51-23-19-49)48-55-44(57-58-48)35-16-20-50-21-17-35/h4-6,8-13,16-17,20-21,30-31,42,51-52,56H,1-3,7,14-15,18-19,22-29,32-33H2,(H,53,61)(H,54,60,62)(H,55,57,58)
• InChIKey: LQPWOTBNGOHAQN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 213.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	899.07
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The IUPAC name of N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide (CID 168969987) is N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The canonical SMILES for N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide is O=C1CCC(N2Cc3c(NCCOCCCOCCCCCOc4cccc(CNC(=O)c5cccc(NC6(c7nc(-c8ccncc8)n[nH]7)CCNCC6)c5)c4)cccc3C2=O)C(=O)N1.

What is the InChIKey of N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The InChIKey is LQPWOTBNGOHAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N10O7/c60-43-15-14-42(46(62)54-43)59-33-40-39(47(59)63)12-6-13-41(40)52-24-29-65-27-7-26-64-25-2-1-3-28-66-38-11-4-8-34(30-38)32-53-45(61)36-9-5-10-37(31-36)56-49(18-22-51-23-19-49)48-55-44(57-58-48)35-16-20-50-21-17-35/h4-6,8-13,16-17,20-21,30-31,42,51-52,56H,1-3,7,14-15,18-19,22-29,32-33H2,(H,53,61)(H,54,60,62)(H,55,57,58).

What are the key properties of N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide has a molecular weight of 899.07 g/mol, XLogP of 5.33, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]methyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 168969987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).