(7S)-7-[1-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C54H65N11O7 — CID 167480500

About (7S)-7-[1-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-7-[1-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167480500) has the molecular formula C54H65N11O7 and a molecular weight of 980.18 g/mol. Its IUPAC name is (7S)-7-[1-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-[1-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167480500
• Molecular Formula: C54H65N11O7
• Molecular Weight: 980.18 g/mol
• Exact Mass: 979.51
• IUPAC Name: (7S)-7-[1-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]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(CC2CCN(C(=O)N3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)CC1
• InChI: InChI=1S/C54H65N11O7/c55-49(67)47-48(38-6-9-41(10-7-38)72-40-4-2-1-3-5-40)58-65-44(14-21-56-50(47)65)37-19-22-59(23-20-37)33-35-15-24-62(25-16-35)54(71)63-26-17-36(18-27-63)34-60-28-30-61(31-29-60)39-8-11-42-43(32-39)53(70)64(52(42)69)45-12-13-46(66)57-51(45)68/h1-11,32,35-37,44-45,56H,12-31,33-34H2,(H2,55,67)(H,57,66,68)/t44-,45?/m0/s1
• InChIKey: BJEOYZYFRNBCOT-RQVKAFHBSA-N
• XLogP: 5.28
• TPSA: 198.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.18
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[1-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (7S)-7-[1-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167480500) is (7S)-7-[1-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]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-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (7S)-7-[1-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]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(CC2CCN(C(=O)N3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)CC1.

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

The InChIKey is BJEOYZYFRNBCOT-RQVKAFHBSA-N. The full InChI is InChI=1S/C54H65N11O7/c55-49(67)47-48(38-6-9-41(10-7-38)72-40-4-2-1-3-5-40)58-65-44(14-21-56-50(47)65)37-19-22-59(23-20-37)33-35-15-24-62(25-16-35)54(71)63-26-17-36(18-27-63)34-60-28-30-61(31-29-60)39-8-11-42-43(32-39)53(70)64(52(42)69)45-12-13-46(66)57-51(45)68/h1-11,32,35-37,44-45,56H,12-31,33-34H2,(H2,55,67)(H,57,66,68)/t44-,45?/m0/s1.

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

(7S)-7-[1-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 980.18 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[1-[[1-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167480500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).