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

C50H63N9O8 — CID 175209697

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

(7S)-7-[1-[(E)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]but-2-enyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175209697) has the molecular formula C50H63N9O8 and a molecular weight of 918.11 g/mol. Its IUPAC name is (7S)-7-[1-[(E)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]but-2-enyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-[1-[(E)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]but-2-enyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 175209697
• Molecular Formula: C50H63N9O8
• Molecular Weight: 918.11 g/mol
• Exact Mass: 917.48
• IUPAC Name: (7S)-7-[1-[(E)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]but-2-enyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C/C=C/CN1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1)CCOCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C50H63N9O8/c1-56(27-29-65-31-33-66-32-30-64-28-22-52-41-11-7-10-39-40(41)34-58(50(39)63)43-16-17-44(60)54-49(43)62)23-5-6-24-57-25-19-35(20-26-57)42-18-21-53-48-45(47(51)61)46(55-59(42)48)36-12-14-38(15-13-36)67-37-8-3-2-4-9-37/h2-15,35,42-43,52-53H,16-34H2,1H3,(H2,51,61)(H,54,60,62)/b6-5+/t42-,43?/m0/s1
• InChIKey: MPVCAJMENAKKTN-XJFUKDGWSA-N
• XLogP: 4.92
• TPSA: 194.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.11
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7S)-7-[1-[(E)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]but-2-enyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175209697) is (7S)-7-[1-[(E)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]but-2-enyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for (7S)-7-[1-[(E)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]but-2-enyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C/C=C/CN1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1)CCOCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

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

The InChIKey is MPVCAJMENAKKTN-XJFUKDGWSA-N. The full InChI is InChI=1S/C50H63N9O8/c1-56(27-29-65-31-33-66-32-30-64-28-22-52-41-11-7-10-39-40(41)34-58(50(39)63)43-16-17-44(60)54-49(43)62)23-5-6-24-57-25-19-35(20-26-57)42-18-21-53-48-45(47(51)61)46(55-59(42)48)36-12-14-38(15-13-36)67-37-8-3-2-4-9-37/h2-15,35,42-43,52-53H,16-34H2,1H3,(H2,51,61)(H,54,60,62)/b6-5+/t42-,43?/m0/s1.

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

(7S)-7-[1-[(E)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]but-2-enyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 918.11 g/mol, XLogP of 4.92, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[1-[(E)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]but-2-enyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175209697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).