tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate

C36H46N4O8 — CID 142501407

IUPACtert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate
SMILESCOc1cc2c(cc1NC(=O)c1cnn3ccc(C4(C(=O)OC(C)(C)C)CCCCC(CC(=O)OC(C)(C)C)C4=O)nc13)CC(C)(C)O2
InChIInChI=1S/C36H46N4O8/c1-33(2,3)47-28(41)17-21-12-10-11-14-36(29(21)42,32(44)48-34(4,5)6)27-13-15-40-30(39-27)23(20-37-40)31(43)38-24-16-22-19-35(7,8)46-25(22)18-26(24)45-9/h13,15-16,18,20-21H,10-12,14,17,19H2,1-9H3,(H,38,43)
InChIKeyOVPVKLGLQJDEBK-UHFFFAOYSA-N
MW662.78 g/mol
LogP5.77
Rot. Bonds7

About tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate

tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate (PubChem CID 142501407) has the molecular formula C36H46N4O8 and a molecular weight of 662.78 g/mol. Its IUPAC name is tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate
PubChem CID142501407
Molecular FormulaC36H46N4O8
Molecular Weight662.78 g/mol
Exact Mass662.33
IUPAC Nametert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate
SMILESCOc1cc2c(cc1NC(=O)c1cnn3ccc(C4(C(=O)OC(C)(C)C)CCCCC(CC(=O)OC(C)(C)C)C4=O)nc13)CC(C)(C)O2
InChIInChI=1S/C36H46N4O8/c1-33(2,3)47-28(41)17-21-12-10-11-14-36(29(21)42,32(44)48-34(4,5)6)27-13-15-40-30(39-27)23(20-37-40)31(43)38-24-16-22-19-35(7,8)46-25(22)18-26(24)45-9/h13,15-16,18,20-21H,10-12,14,17,19H2,1-9H3,(H,38,43)
InChIKeyOVPVKLGLQJDEBK-UHFFFAOYSA-N
XLogP5.77
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
CID 129284308
[5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid
CID 146483188
N-[6-(4-hydroxycyclohexyl)oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284029
N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284503
benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate
CID 146536404
N-[2,2-dimethyl-6-(2-methyl-1,3-dioxan-5-yl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298284
N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298193
N-[6-[3-(2-methoxyethyl)pyrrolidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145338886
2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid
CID 129284559
N-[6-[4-[(2R)-2-ethyl-4-oxopyrrolidin-1-yl]piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157380711
N-[2,2-dimethyl-6-(4-propan-2-ylpiperazin-1-yl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298333
[1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate
CID 129284402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate?
The IUPAC name of tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate (CID 142501407) is tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate is COc1cc2c(cc1NC(=O)c1cnn3ccc(C4(C(=O)OC(C)(C)C)CCCCC(CC(=O)OC(C)(C)C)C4=O)nc13)CC(C)(C)O2.
What is the InChIKey of tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate?
The InChIKey is OVPVKLGLQJDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O8/c1-33(2,3)47-28(41)17-21-12-10-11-14-36(29(21)42,32(44)48-34(4,5)6)27-13-15-40-30(39-27)23(20-37-40)31(43)38-24-16-22-19-35(7,8)46-25(22)18-26(24)45-9/h13,15-16,18,20-21H,10-12,14,17,19H2,1-9H3,(H,38,43).
What are the key properties of tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate?
tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate has a molecular weight of 662.78 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 142501407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).