N-[(1S)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide;hydrochloride

C50H59ClN10O8 — CID 175915528

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

N-[(1S)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide;hydrochloride (PubChem CID 175915528) has the molecular formula C50H59ClN10O8 and a molecular weight of 963.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide;hydrochloride
• PubChem CID: 175915528
• Molecular Formula: C50H59ClN10O8
• Molecular Weight: 963.54 g/mol
• Exact Mass: 962.42
• IUPAC Name: N-[(1S)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide;hydrochloride
• SMILES: C[C@H](NC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCNCC2)c1)c1ccc(OCCCCCOCCCOCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.Cl
• InChI: InChI=1S/C50H58N10O8.ClH/c1-33(53-46(63)36-8-5-9-37(30-36)57-50(20-24-52-25-21-50)49-56-45(58-59-49)35-18-22-51-23-19-35)34-12-14-38(15-13-34)68-29-4-2-3-26-66-27-7-28-67-32-44(62)54-41-11-6-10-39-40(41)31-60(48(39)65)42-16-17-43(61)55-47(42)64;/h5-6,8-15,18-19,22-23,30,33,42,52,57H,2-4,7,16-17,20-21,24-29,31-32H2,1H3,(H,53,63)(H,54,62)(H,55,61,64)(H,56,58,59);1H/t33-,42?;/m0./s1
• InChIKey: AKTQQRSVPMTUBO-QAEUEZOMSA-N
• XLogP: 5.84
• TPSA: 230.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.54
LogP ≤ 5	5.84
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-[(1S)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide;hydrochloride?

The IUPAC name of N-[(1S)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide;hydrochloride (CID 175915528) is N-[(1S)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide;hydrochloride.

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

The canonical SMILES for N-[(1S)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide;hydrochloride is C[C@H](NC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCNCC2)c1)c1ccc(OCCCCCOCCCOCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.Cl.

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

The InChIKey is AKTQQRSVPMTUBO-QAEUEZOMSA-N. The full InChI is InChI=1S/C50H58N10O8.ClH/c1-33(53-46(63)36-8-5-9-37(30-36)57-50(20-24-52-25-21-50)49-56-45(58-59-49)35-18-22-51-23-19-35)34-12-14-38(15-13-34)68-29-4-2-3-26-66-27-7-28-67-32-44(62)54-41-11-6-10-39-40(41)31-60(48(39)65)42-16-17-43(61)55-47(42)64;/h5-6,8-15,18-19,22-23,30,33,42,52,57H,2-4,7,16-17,20-21,24-29,31-32H2,1H3,(H,53,63)(H,54,62)(H,55,61,64)(H,56,58,59);1H/t33-,42?;/m0./s1.

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

N-[(1S)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide;hydrochloride has a molecular weight of 963.54 g/mol, XLogP of 5.84, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 175915528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).