(7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C52H62N8O12 — CID 167557912

About (7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167557912) has the molecular formula C52H62N8O12 and a molecular weight of 991.11 g/mol. Its IUPAC name is (7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167557912
• Molecular Formula: C52H62N8O12
• Molecular Weight: 991.11 g/mol
• Exact Mass: 990.45
• IUPAC Name: (7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)CCCCC(=O)COCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C52H62N8O12/c53-48(64)46-47(35-13-15-38(16-14-35)72-37-8-2-1-3-9-37)57-60-41(19-22-55-49(46)60)34-20-24-58(25-21-34)44(63)12-5-4-7-36(61)33-71-32-31-70-30-29-69-28-27-68-26-23-54-40-11-6-10-39-45(40)52(67)59(51(39)66)42-17-18-43(62)56-50(42)65/h1-3,6,8-11,13-16,34,41-42,54-55H,4-5,7,12,17-33H2,(H2,53,64)(H,56,62,65)/t41-,42?/m0/s1
• InChIKey: DGHQUQWCVOKMJI-DYJLHVNUSA-N
• XLogP: 4.75
• TPSA: 252.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.11
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 (7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167557912) is (7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]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-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)CCCCC(=O)COCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of (7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is DGHQUQWCVOKMJI-DYJLHVNUSA-N. The full InChI is InChI=1S/C52H62N8O12/c53-48(64)46-47(35-13-15-38(16-14-35)72-37-8-2-1-3-9-37)57-60-41(19-22-55-49(46)60)34-20-24-58(25-21-34)44(63)12-5-4-7-36(61)33-71-32-31-70-30-29-69-28-27-68-26-23-54-40-11-6-10-39-45(40)52(67)59(51(39)66)42-17-18-43(62)56-50(42)65/h1-3,6,8-11,13-16,34,41-42,54-55H,4-5,7,12,17-33H2,(H2,53,64)(H,56,62,65)/t41-,42?/m0/s1.

What are the key properties of (7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 991.11 g/mol, XLogP of 4.75, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[1-[7-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxoheptanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167557912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).