(7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H46N8O5 — CID 155357985

IUPAC(7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]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(C2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CC1
InChIInChI=1S/C42H46N8O5/c43-39(52)37-38(27-7-10-32(11-8-27)55-31-4-2-1-3-5-31)46-50-34(14-19-44-40(37)50)26-15-20-47(21-16-26)29-17-22-48(23-18-29)30-9-6-28-25-49(42(54)33(28)24-30)35-12-13-36(51)45-41(35)53/h1-11,24,26,29,34-35,44H,12-23,25H2,(H2,43,52)(H,45,51,53)/t34-,35?/m0/s1
InChIKeyWNNDUJSHYINOTJ-SFCXHYMASA-N
MW742.88 g/mol
LogP4.94
Rot. Bonds8

About (7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155357985) has the molecular formula C42H46N8O5 and a molecular weight of 742.88 g/mol. Its IUPAC name is (7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]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-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155357985
Molecular FormulaC42H46N8O5
Molecular Weight742.88 g/mol
Exact Mass742.36
IUPAC Name(7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]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(C2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CC1
InChIInChI=1S/C42H46N8O5/c43-39(52)37-38(27-7-10-32(11-8-27)55-31-4-2-1-3-5-31)46-50-34(14-19-44-40(37)50)26-15-20-47(21-16-26)29-17-22-48(23-18-29)30-9-6-28-25-49(42(54)33(28)24-30)35-12-13-36(51)45-41(35)53/h1-11,24,26,29,34-35,44H,12-23,25H2,(H2,43,52)(H,45,51,53)/t34-,35?/m0/s1
InChIKeyWNNDUJSHYINOTJ-SFCXHYMASA-N
XLogP4.94
TPSA155.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.88
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

7-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167479473
7-[1-[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167479858
7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167480447
7-[1-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167479992
(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
7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167480045
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
7-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166472736
7-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166472872
(7S)-7-[1-[(E)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]but-2-enyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175209697
5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 177157877
3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167278641

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]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-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155357985) is (7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]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-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]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-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]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(C2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CC1.
What is the InChIKey of (7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WNNDUJSHYINOTJ-SFCXHYMASA-N. The full InChI is InChI=1S/C42H46N8O5/c43-39(52)37-38(27-7-10-32(11-8-27)55-31-4-2-1-3-5-31)46-50-34(14-19-44-40(37)50)26-15-20-47(21-16-26)29-17-22-48(23-18-29)30-9-6-28-25-49(42(54)33(28)24-30)35-12-13-36(51)45-41(35)53/h1-11,24,26,29,34-35,44H,12-23,25H2,(H2,43,52)(H,45,51,53)/t34-,35?/m0/s1.
What are the key properties of (7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 742.88 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155357985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).