N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H47N9O7 — CID 155449367

IUPACN-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cc2nc(C3CCC(CN4CCC(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5O)C6=O)CC4)CC3)oc2cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C42H47N9O7/c1-57-33-20-31-34(21-30(33)46-38(53)28-22-45-50-17-3-15-44-37(28)50)58-40(47-31)26-8-6-25(7-9-26)23-49-18-13-24(14-19-49)12-16-43-29-5-2-4-27-36(29)42(56)51(41(27)55)32-10-11-35(52)48-39(32)54/h2-5,15,17,20-22,24-26,32,39,43,54H,6-14,16,18-19,23H2,1H3,(H,46,53)(H,48,52)
InChIKeyWQZGISOZXQKQCP-UHFFFAOYSA-N
MW789.89 g/mol
LogP4.81
Rot. Bonds11

About N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155449367) has the molecular formula C42H47N9O7 and a molecular weight of 789.89 g/mol. Its IUPAC name is N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155449367
Molecular FormulaC42H47N9O7
Molecular Weight789.89 g/mol
Exact Mass789.36
IUPAC NameN-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cc2nc(C3CCC(CN4CCC(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5O)C6=O)CC4)CC3)oc2cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C42H47N9O7/c1-57-33-20-31-34(21-30(33)46-38(53)28-22-45-50-17-3-15-44-37(28)50)58-40(47-31)26-8-6-25(7-9-26)23-49-18-13-24(14-19-49)12-16-43-29-5-2-4-27-36(29)42(56)51(41(27)55)32-10-11-35(52)48-39(32)54/h2-5,15,17,20-22,24-26,32,39,43,54H,6-14,16,18-19,23H2,1H3,(H,46,53)(H,48,52)
InChIKeyWQZGISOZXQKQCP-UHFFFAOYSA-N
XLogP4.81
TPSA196.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.89
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155449367) is N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cc2nc(C3CCC(CN4CCC(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5O)C6=O)CC4)CC3)oc2cc1NC(=O)c1cnn2cccnc12.
What is the InChIKey of N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WQZGISOZXQKQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N9O7/c1-57-33-20-31-34(21-30(33)46-38(53)28-22-45-50-17-3-15-44-37(28)50)58-40(47-31)26-8-6-25(7-9-26)23-49-18-13-24(14-19-49)12-16-43-29-5-2-4-27-36(29)42(56)51(41(27)55)32-10-11-35(52)48-39(32)54/h2-5,15,17,20-22,24-26,32,39,43,54H,6-14,16,18-19,23H2,1H3,(H,46,53)(H,48,52).
What are the key properties of N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 789.89 g/mol, XLogP of 4.81, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155449367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).