(7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H49N7O7 — CID 167538959

About (7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167538959) has the molecular formula C45H49N7O7 and a molecular weight of 799.93 g/mol. Its IUPAC name is (7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167538959
• Molecular Formula: C45H49N7O7
• Molecular Weight: 799.93 g/mol
• Exact Mass: 799.37
• IUPAC Name: (7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CCCc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O)CCC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
• InChI: InChI=1S/C45H49N7O7/c1-49(23-6-8-29-7-5-11-34-39(29)45(58)51(44(34)57)36-17-14-31(53)27-37(36)54)24-21-38(55)50-25-19-28(20-26-50)35-18-22-47-43-40(42(46)56)41(48-52(35)43)30-12-15-33(16-13-30)59-32-9-3-2-4-10-32/h2-5,7,9-13,15-16,28,35-36,47H,6,8,14,17-27H2,1H3,(H2,46,56)/t35-,36?/m0/s1
• InChIKey: AXMXEILRMXRGHO-TYIYNAFKSA-N
• XLogP: 5.28
• TPSA: 177.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.93
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167538959) is (7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]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-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCCc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O)CCC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.

What is the InChIKey of (7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AXMXEILRMXRGHO-TYIYNAFKSA-N. The full InChI is InChI=1S/C45H49N7O7/c1-49(23-6-8-29-7-5-11-34-39(29)45(58)51(44(34)57)36-17-14-31(53)27-37(36)54)24-21-38(55)50-25-19-28(20-26-50)35-18-22-47-43-40(42(46)56)41(48-52(35)43)30-12-15-33(16-13-30)59-32-9-3-2-4-10-32/h2-5,7,9-13,15-16,28,35-36,47H,6,8,14,17-27H2,1H3,(H2,46,56)/t35-,36?/m0/s1.

What are the key properties of (7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 799.93 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[1-[3-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167538959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).