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

C50H59N9O8 — CID 168970077

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

N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide (PubChem CID 168970077) has the molecular formula C50H59N9O8 and a molecular weight of 914.08 g/mol. Its IUPAC name is N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide
• PubChem CID: 168970077
• Molecular Formula: C50H59N9O8
• Molecular Weight: 914.08 g/mol
• Exact Mass: 913.45
• IUPAC Name: N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide
• SMILES: C[C@@H](NC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCNCC2)c1)c1cccc(OCCCCCOCCCOCCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C50H59N9O8/c1-34(53-46(61)37-10-5-11-38(31-37)56-50(19-23-52-24-20-50)49-55-45(57-58-49)35-17-21-51-22-18-35)36-9-6-12-39(32-36)66-28-4-2-3-25-64-26-8-27-65-29-30-67-43-14-7-13-40-41(43)33-59(48(40)63)42-15-16-44(60)54-47(42)62/h5-7,9-14,17-18,21-22,31-32,34,42,52,56H,2-4,8,15-16,19-20,23-30,33H2,1H3,(H,53,61)(H,54,60,62)(H,55,57,58)/t34-,42?/m1/s1
• InChIKey: PABUVTPYHJFKQJ-WUPZQDQRSA-N
• XLogP: 5.86
• TPSA: 211.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.08
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	5
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-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The IUPAC name of N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide (CID 168970077) is N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-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-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The canonical SMILES for N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide is C[C@@H](NC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCNCC2)c1)c1cccc(OCCCCCOCCCOCCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.

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

The InChIKey is PABUVTPYHJFKQJ-WUPZQDQRSA-N. The full InChI is InChI=1S/C50H59N9O8/c1-34(53-46(61)37-10-5-11-38(31-37)56-50(19-23-52-24-20-50)49-55-45(57-58-49)35-17-21-51-22-18-35)36-9-6-12-39(32-36)66-28-4-2-3-25-64-26-8-27-65-29-30-67-43-14-7-13-40-41(43)33-59(48(40)63)42-15-16-44(60)54-47(42)62/h5-7,9-14,17-18,21-22,31-32,34,42,52,56H,2-4,8,15-16,19-20,23-30,33H2,1H3,(H,53,61)(H,54,60,62)(H,55,57,58)/t34-,42?/m1/s1.

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

N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide has a molecular weight of 914.08 g/mol, XLogP of 5.86, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 168970077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).