(7S)-7-[1-[(E)-4-[2-[2-[2-[2-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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 175214663

About (7S)-7-[1-[(E)-4-[2-[2-[2-[2-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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 175214663) 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-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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: 175214663
• Molecular Formula: C50H63N9O8
• Molecular Weight: 918.11 g/mol
• Exact Mass: 917.48
• IUPAC Name: (7S)-7-[1-[(E)-4-[2-[2-[2-[2-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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)CCOCCOCCOCCN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O
• InChI: InChI=1S/C50H63N9O8/c1-55(26-28-64-30-32-66-33-31-65-29-27-57-44(60)17-16-43(50(57)63)58-34-40-39(49(58)62)10-7-11-41(40)51)22-5-6-23-56-24-19-35(20-25-56)42-18-21-53-48-45(47(52)61)46(54-59(42)48)36-12-14-38(15-13-36)67-37-8-3-2-4-9-37/h2-15,35,42-43,53H,16-34,51H2,1H3,(H2,52,61)/b6-5+/t42-,43?/m0/s1
• InChIKey: HWLVTDZJJTZVQJ-XJFUKDGWSA-N
• XLogP: 4.80
• TPSA: 200.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.11
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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 175214663) is (7S)-7-[1-[(E)-4-[2-[2-[2-[2-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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)CCOCCOCCOCCN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O.

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

What are the key properties of (7S)-7-[1-[(E)-4-[2-[2-[2-[2-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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 4.80, 22 rotatable bonds, 3 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-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]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 175214663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).