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

C51H62N10O7 — CID 168970040

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

N-[(1R)-1-[3-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide (PubChem CID 168970040) has the molecular formula C51H62N10O7 and a molecular weight of 927.12 g/mol. Its IUPAC name is N-[(1R)-1-[3-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide
• PubChem CID: 168970040
• Molecular Formula: C51H62N10O7
• Molecular Weight: 927.12 g/mol
• Exact Mass: 926.48
• IUPAC Name: N-[(1R)-1-[3-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-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)CCN(C)CC2)c1)c1cccc(OCCCCCCOCCOCCNc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C51H62N10O7/c1-35(54-47(63)38-10-7-11-41(31-38)57-51(19-24-60(2)25-20-51)50-56-46(58-59-50)36-17-21-52-22-18-36)37-9-8-12-42(33-37)68-27-6-4-3-5-26-66-29-30-67-28-23-53-40-13-14-43-39(32-40)34-61(49(43)65)44-15-16-45(62)55-48(44)64/h7-14,17-18,21-22,31-33,35,44,53,57H,3-6,15-16,19-20,23-30,34H2,1-2H3,(H,54,63)(H,55,62,64)(H,56,58,59)/t35-,44?/m1/s1
• InChIKey: ZBDPWARYIXKPFV-HBUNMRBDSA-N
• XLogP: 6.24
• TPSA: 205.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.12
LogP ≤ 5	6.24
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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide (CID 168970040) is N-[(1R)-1-[3-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-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)CCN(C)CC2)c1)c1cccc(OCCCCCCOCCOCCNc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.

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

The InChIKey is ZBDPWARYIXKPFV-HBUNMRBDSA-N. The full InChI is InChI=1S/C51H62N10O7/c1-35(54-47(63)38-10-7-11-41(31-38)57-51(19-24-60(2)25-20-51)50-56-46(58-59-50)36-17-21-52-22-18-36)37-9-8-12-42(33-37)68-27-6-4-3-5-26-66-29-30-67-28-23-53-40-13-14-43-39(32-40)34-61(49(43)65)44-15-16-45(62)55-48(44)64/h7-14,17-18,21-22,31-33,35,44,53,57H,3-6,15-16,19-20,23-30,34H2,1-2H3,(H,54,63)(H,55,62,64)(H,56,58,59)/t35-,44?/m1/s1.

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

N-[(1R)-1-[3-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide has a molecular weight of 927.12 g/mol, XLogP of 6.24, 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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 168970040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).