4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate

C34H53N5O7 — CID 91104823

IUPAC4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate
SMILESCC(C)COc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1C=CC(C)(C)COC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H53N5O7/c1-22(2)20-44-29-26(28(40)36-27-24-14-23-15-25(27)18-34(43,16-23)17-24)19-35-39(29)9-8-33(6,7)21-45-30(41)37-10-12-38(13-11-37)31(42)46-32(3,4)5/h8-9,19,22-25,27,43H,10-18,20-21H2,1-7H3,(H,36,40)
InChIKeyJGNBMBQQAAVJQS-UHFFFAOYSA-N
MW643.83 g/mol
LogP4.77
Rot. Bonds9

About 4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate (PubChem CID 91104823) has the molecular formula C34H53N5O7 and a molecular weight of 643.83 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate
PubChem CID91104823
Molecular FormulaC34H53N5O7
Molecular Weight643.83 g/mol
Exact Mass643.39
IUPAC Name4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate
SMILESCC(C)COc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1C=CC(C)(C)COC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H53N5O7/c1-22(2)20-44-29-26(28(40)36-27-24-14-23-15-25(27)18-34(43,16-23)17-24)19-35-39(29)9-8-33(6,7)21-45-30(41)37-10-12-38(13-11-37)31(42)46-32(3,4)5/h8-9,19,22-25,27,43H,10-18,20-21H2,1-7H3,(H,36,40)
InChIKeyJGNBMBQQAAVJQS-UHFFFAOYSA-N
XLogP4.77
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.83
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 90961248
1-[(E)-4-(ethylideneamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 163621025
1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
CID 91439058
[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 74425001
methyl N-[(E)-4-[4-[[5-(carbamoyloxymethyl)-2-adamantyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168678
ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 91270434
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
CID 159976922
[4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 25167876
N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909344

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate (CID 91104823) is 4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate is CC(C)COc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1C=CC(C)(C)COC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate?
The InChIKey is JGNBMBQQAAVJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O7/c1-22(2)20-44-29-26(28(40)36-27-24-14-23-15-25(27)18-34(43,16-23)17-24)19-35-39(29)9-8-33(6,7)21-45-30(41)37-10-12-38(13-11-37)31(42)46-32(3,4)5/h8-9,19,22-25,27,43H,10-18,20-21H2,1-7H3,(H,36,40).
What are the key properties of 4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate has a molecular weight of 643.83 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 91104823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).