methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

C26H40N4O5 — CID 91026860

IUPACmethyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC2CC(OC)(C4)C3)c1OCC(C)C
InChIInChI=1S/C26H40N4O5/c1-16(2)15-35-23-20(14-27-30(23)8-7-25(3,4)29-24(32)33-5)22(31)28-21-18-9-17-10-19(21)13-26(11-17,12-18)34-6/h7-8,14,16-19,21H,9-13,15H2,1-6H3,(H,28,31)(H,29,32)
InChIKeyOJFMWWXYGCLXHJ-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.85
Rot. Bonds9

About methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 91026860) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
PubChem CID91026860
Molecular FormulaC26H40N4O5
Molecular Weight488.63 g/mol
Exact Mass488.30
IUPAC Namemethyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC2CC(OC)(C4)C3)c1OCC(C)C
InChIInChI=1S/C26H40N4O5/c1-16(2)15-35-23-20(14-27-30(23)8-7-25(3,4)29-24(32)33-5)22(31)28-21-18-9-17-10-19(21)13-26(11-17,12-18)34-6/h7-8,14,16-19,21H,9-13,15H2,1-6H3,(H,28,31)(H,29,32)
InChIKeyOJFMWWXYGCLXHJ-UHFFFAOYSA-N
XLogP3.85
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 74425001
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275
N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909344
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
[4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 25167876
methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168141
methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 74425164
[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 91592971
N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 90961248
methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 148518522

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 91026860) is methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COC(=O)NC(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC2CC(OC)(C4)C3)c1OCC(C)C.
What is the InChIKey of methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is OJFMWWXYGCLXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-16(2)15-35-23-20(14-27-30(23)8-7-25(3,4)29-24(32)33-5)22(31)28-21-18-9-17-10-19(21)13-26(11-17,12-18)34-6/h7-8,14,16-19,21H,9-13,15H2,1-6H3,(H,28,31)(H,29,32).
What are the key properties of methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 488.63 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 91026860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).