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

C46H50N10O8 — CID 162651549

IUPAC(7S)-7-[1-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]propanoyl]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)CCN2CCN(C(=O)CNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C46H50N10O8/c47-42(60)40-41(29-6-9-32(10-7-29)64-31-4-2-1-3-5-31)51-56-35(14-18-48-43(40)56)28-15-20-53(21-16-28)38(58)17-19-52-22-24-54(25-23-52)39(59)27-49-30-8-11-33-34(26-30)46(63)55(45(33)62)36-12-13-37(57)50-44(36)61/h1-11,26,28,35-36,48-49H,12-25,27H2,(H2,47,60)(H,50,57,61)/t35-,36?/m0/s1
InChIKeyJPJRLFDIZBTSTD-TYIYNAFKSA-N
MW870.97 g/mol
LogP3.08
Rot. Bonds12

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

(7S)-7-[1-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 162651549) has the molecular formula C46H50N10O8 and a molecular weight of 870.97 g/mol. Its IUPAC name is (7S)-7-[1-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID162651549
Molecular FormulaC46H50N10O8
Molecular Weight870.97 g/mol
Exact Mass870.38
IUPAC Name(7S)-7-[1-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]propanoyl]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)CCN2CCN(C(=O)CNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C46H50N10O8/c47-42(60)40-41(29-6-9-32(10-7-29)64-31-4-2-1-3-5-31)51-56-35(14-18-48-43(40)56)28-15-20-53(21-16-28)38(58)17-19-52-22-24-54(25-23-52)39(59)27-49-30-8-11-33-34(26-30)46(63)55(45(33)62)36-12-13-37(57)50-44(36)61/h1-11,26,28,35-36,48-49H,12-25,27H2,(H2,47,60)(H,50,57,61)/t35-,36?/m0/s1
InChIKeyJPJRLFDIZBTSTD-TYIYNAFKSA-N
XLogP3.08
TPSA221.61 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.97
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (7S)-7-[1-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]propanoyl]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-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 162651549) is (7S)-7-[1-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]propanoyl]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)CCN2CCN(C(=O)CNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of (7S)-7-[1-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JPJRLFDIZBTSTD-TYIYNAFKSA-N. The full InChI is InChI=1S/C46H50N10O8/c47-42(60)40-41(29-6-9-32(10-7-29)64-31-4-2-1-3-5-31)51-56-35(14-18-48-43(40)56)28-15-20-53(21-16-28)38(58)17-19-52-22-24-54(25-23-52)39(59)27-49-30-8-11-33-34(26-30)46(63)55(45(33)62)36-12-13-37(57)50-44(36)61/h1-11,26,28,35-36,48-49H,12-25,27H2,(H2,47,60)(H,50,57,61)/t35-,36?/m0/s1.
What are the key properties of (7S)-7-[1-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(7S)-7-[1-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 870.97 g/mol, XLogP of 3.08, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[1-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 162651549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).