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

C52H61N11O12 — CID 162652354

IUPAC(7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)c2cn(CCOCCOCCOCCOCCOCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)CC1
InChIInChI=1S/C52H61N11O12/c53-47(65)45-46(35-6-9-38(10-7-35)75-37-4-2-1-3-5-37)58-63-42(14-17-55-48(45)63)34-15-19-60(20-16-34)52(69)41-33-61(59-57-41)21-23-71-25-27-73-29-31-74-30-28-72-26-24-70-22-18-54-36-8-11-39-40(32-36)51(68)62(50(39)67)43-12-13-44(64)56-49(43)66/h1-11,32-34,42-43,54-55H,12-31H2,(H2,53,65)(H,56,64,66)/t42-,43?/m0/s1
InChIKeyCQNKHUHLWCRJEJ-ZAGGQVEOSA-N
MW1032.12 g/mol
LogP3.54
Rot. Bonds26

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

(7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 162652354) has the molecular formula C52H61N11O12 and a molecular weight of 1032.12 g/mol. Its IUPAC name is (7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]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-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID162652354
Molecular FormulaC52H61N11O12
Molecular Weight1032.12 g/mol
Exact Mass1031.45
IUPAC Name(7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)c2cn(CCOCCOCCOCCOCCOCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)CC1
InChIInChI=1S/C52H61N11O12/c53-47(65)45-46(35-6-9-38(10-7-35)75-37-4-2-1-3-5-37)58-63-42(14-17-55-48(45)63)34-15-19-60(20-16-34)52(69)41-33-61(59-57-41)21-23-71-25-27-73-29-31-74-30-28-72-26-24-70-22-18-54-36-8-11-39-40(32-36)51(68)62(50(39)67)43-12-13-44(64)56-49(43)66/h1-11,32-34,42-43,54-55H,12-31H2,(H2,53,65)(H,56,64,66)/t42-,43?/m0/s1
InChIKeyCQNKHUHLWCRJEJ-ZAGGQVEOSA-N
XLogP3.54
TPSA274.92 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.12
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]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-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 162652354) is (7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]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-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]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-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]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)c2cn(CCOCCOCCOCCOCCOCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)CC1.
What is the InChIKey of (7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CQNKHUHLWCRJEJ-ZAGGQVEOSA-N. The full InChI is InChI=1S/C52H61N11O12/c53-47(65)45-46(35-6-9-38(10-7-35)75-37-4-2-1-3-5-37)58-63-42(14-17-55-48(45)63)34-15-19-60(20-16-34)52(69)41-33-61(59-57-41)21-23-71-25-27-73-29-31-74-30-28-72-26-24-70-22-18-54-36-8-11-39-40(32-36)51(68)62(50(39)67)43-12-13-44(64)56-49(43)66/h1-11,32-34,42-43,54-55H,12-31H2,(H2,53,65)(H,56,64,66)/t42-,43?/m0/s1.
What are the key properties of (7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1032.12 g/mol, XLogP of 3.54, 26 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 162652354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).