(7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

C49H58N8O6 — CID 164941804

About (7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

(7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 164941804) has the molecular formula C49H58N8O6 and a molecular weight of 855.05 g/mol. Its IUPAC name is (7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
• PubChem CID: 164941804
• Molecular Formula: C49H58N8O6
• Molecular Weight: 855.05 g/mol
• Exact Mass: 854.45
• IUPAC Name: (7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
• SMILES: CN(C/C=C/C(=O)N1CCC([C@@H]2CCCc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1)CCCCCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C49H58N8O6/c1-54(28-8-3-2-7-27-51-39-15-9-14-37-38(39)32-56(49(37)62)42-23-24-43(58)52-48(42)61)29-11-18-44(59)55-30-25-33(26-31-55)40-16-10-17-41-45(47(50)60)46(53-57(40)41)34-19-21-36(22-20-34)63-35-12-5-4-6-13-35/h4-6,9,11-15,18-22,33,40,42,51H,2-3,7-8,10,16-17,23-32H2,1H3,(H2,50,60)(H,52,58,61)/b18-11+/t40-,42?/m0/s1
• InChIKey: CUYSQTVMWLQIMJ-DJLQUKCISA-N
• XLogP: 6.48
• TPSA: 172.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.05
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?

The IUPAC name of (7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (CID 164941804) is (7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.

What is the SMILES notation for (7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?

The canonical SMILES for (7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is CN(C/C=C/C(=O)N1CCC([C@@H]2CCCc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1)CCCCCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of (7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?

The InChIKey is CUYSQTVMWLQIMJ-DJLQUKCISA-N. The full InChI is InChI=1S/C49H58N8O6/c1-54(28-8-3-2-7-27-51-39-15-9-14-37-38(39)32-56(49(37)62)42-23-24-43(58)52-48(42)61)29-11-18-44(59)55-30-25-33(26-31-55)40-16-10-17-41-45(47(50)60)46(53-57(40)41)34-19-21-36(22-20-34)63-35-12-5-4-6-13-35/h4-6,9,11-15,18-22,33,40,42,51H,2-3,7-8,10,16-17,23-32H2,1H3,(H2,50,60)(H,52,58,61)/b18-11+/t40-,42?/m0/s1.

What are the key properties of (7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?

(7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 855.05 g/mol, XLogP of 6.48, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[1-[(E)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl-methylamino]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 164941804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).