7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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

C56H68N10O6 — CID 167479718

About 7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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

7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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 167479718) has the molecular formula C56H68N10O6 and a molecular weight of 977.22 g/mol. Its IUPAC name is 7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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: 7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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: 167479718
• Molecular Formula: C56H68N10O6
• Molecular Weight: 977.22 g/mol
• Exact Mass: 976.53
• IUPAC Name: 7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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: C=C1CCC(N2C(=O)c3ccc(N4CCC(CC5CCN(C(=O)N6CCC(CN7CCC(C8CCNc9c(C(N)=O)c(-c%10ccc(Oc%11ccccc%11)cc%10)nn98)CC7)CC6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C56H68N10O6/c1-36-7-14-48(53(68)59-36)65-54(69)45-13-10-42(34-46(45)55(65)70)62-27-16-37(17-28-62)33-38-18-29-63(30-19-38)56(71)64-31-20-39(21-32-64)35-61-25-22-40(23-26-61)47-15-24-58-52-49(51(57)67)50(60-66(47)52)41-8-11-44(12-9-41)72-43-5-3-2-4-6-43/h2-6,8-13,34,37-40,47-48,58H,1,7,14-33,35H2,(H2,57,67)(H,59,68)
• InChIKey: XVMZHSWKMSHVIB-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 178.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.22
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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 7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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 167479718) is 7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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 7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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 7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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 C=C1CCC(N2C(=O)c3ccc(N4CCC(CC5CCN(C(=O)N6CCC(CN7CCC(C8CCNc9c(C(N)=O)c(-c%10ccc(Oc%11ccccc%11)cc%10)nn98)CC7)CC6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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 XVMZHSWKMSHVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68N10O6/c1-36-7-14-48(53(68)59-36)65-54(69)45-13-10-42(34-46(45)55(65)70)62-27-16-37(17-28-62)33-38-18-29-63(30-19-38)56(71)64-31-20-39(21-32-64)35-61-25-22-40(23-26-61)47-15-24-58-52-49(51(57)67)50(60-66(47)52)41-8-11-44(12-9-41)72-43-5-3-2-4-6-43/h2-6,8-13,34,37-40,47-48,58H,1,7,14-33,35H2,(H2,57,67)(H,59,68).

What are the key properties of 7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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?

7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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 977.22 g/mol, XLogP of 7.75, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[[1-[4-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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 167479718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).