[(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C41H42N6O8 — CID 58521434

IUPAC[(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)cc3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C41H42N6O8/c1-39(2,3)36(50)54-24-47-35(49)41(44-38(47)52,23-46-22-27-13-14-29(53-8)19-30(27)34(46)48)18-17-25-9-11-26(12-10-25)33-32(55-37(51)40(4,5)6)16-15-31(43-33)28-20-42-45(7)21-28/h9-16,19-21H,22-24H2,1-8H3,(H,44,52)/t41-/m1/s1
InChIKeyNVZVERJAXNYUPU-VQJSHJPSSA-N
MW746.82 g/mol
LogP4.95
Rot. Bonds8

About [(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58521434) has the molecular formula C41H42N6O8 and a molecular weight of 746.82 g/mol. Its IUPAC name is [(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID58521434
Molecular FormulaC41H42N6O8
Molecular Weight746.82 g/mol
Exact Mass746.31
IUPAC Name[(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)cc3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C41H42N6O8/c1-39(2,3)36(50)54-24-47-35(49)41(44-38(47)52,23-46-22-27-13-14-29(53-8)19-30(27)34(46)48)18-17-25-9-11-26(12-10-25)33-32(55-37(51)40(4,5)6)16-15-31(43-33)28-20-42-45(7)21-28/h9-16,19-21H,22-24H2,1-8H3,(H,44,52)/t41-/m1/s1
InChIKeyNVZVERJAXNYUPU-VQJSHJPSSA-N
XLogP4.95
TPSA162.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.82
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 58521434) is [(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)cc3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.
What is the InChIKey of [(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NVZVERJAXNYUPU-VQJSHJPSSA-N. The full InChI is InChI=1S/C41H42N6O8/c1-39(2,3)36(50)54-24-47-35(49)41(44-38(47)52,23-46-22-27-13-14-29(53-8)19-30(27)34(46)48)18-17-25-9-11-26(12-10-25)33-32(55-37(51)40(4,5)6)16-15-31(43-33)28-20-42-45(7)21-28/h9-16,19-21H,22-24H2,1-8H3,(H,44,52)/t41-/m1/s1.
What are the key properties of [(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 746.82 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58521434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).