[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

C26H38N6O5 — CID 59495940

IUPAC[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
SMILESCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1N1CCOCC1
InChIInChI=1S/C26H38N6O5/c1-25(2,23(34)28-3)4-5-32-22(31-6-8-36-9-7-31)19(15-29-32)21(33)30-20-17-10-16-11-18(20)14-26(12-16,13-17)37-24(27)35/h4-5,15-18,20H,6-14H2,1-3H3,(H2,27,35)(H,28,34)(H,30,33)/b5-4+
InChIKeyXWCOROYAAWWHEU-SNAWJCMRSA-N
MW514.63 g/mol
LogP1.74
Rot. Bonds7

About [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (PubChem CID 59495940) has the molecular formula C26H38N6O5 and a molecular weight of 514.63 g/mol. Its IUPAC name is [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.

Molecular Properties

Compound Name[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
PubChem CID59495940
Molecular FormulaC26H38N6O5
Molecular Weight514.63 g/mol
Exact Mass514.29
IUPAC Name[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
SMILESCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1N1CCOCC1
InChIInChI=1S/C26H38N6O5/c1-25(2,23(34)28-3)4-5-32-22(31-6-8-36-9-7-31)19(15-29-32)21(33)30-20-17-10-16-11-18(20)14-26(12-16,13-17)37-24(27)35/h4-5,15-18,20H,6-14H2,1-3H3,(H2,27,35)(H,28,34)(H,30,33)/b5-4+
InChIKeyXWCOROYAAWWHEU-SNAWJCMRSA-N
XLogP1.74
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 59495859
N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide
CID 59496076
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide
CID 59495909
[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 91592971
[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-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 59495968
[4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 25167876
1-[(E)-3,3-dimethylpent-1-enyl]-N-[(3R,10R)-3-(hydroxymethyl)-5-methyl-10-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide
CID 70909355
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-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 91026860
1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
CID 91439058
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

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The IUPAC name of [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (CID 59495940) is [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.
What is the SMILES notation for [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The canonical SMILES for [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is CNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1N1CCOCC1.
What is the InChIKey of [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The InChIKey is XWCOROYAAWWHEU-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H38N6O5/c1-25(2,23(34)28-3)4-5-32-22(31-6-8-36-9-7-31)19(15-29-32)21(33)30-20-17-10-16-11-18(20)14-26(12-16,13-17)37-24(27)35/h4-5,15-18,20H,6-14H2,1-3H3,(H2,27,35)(H,28,34)(H,30,33)/b5-4+.
What are the key properties of [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate has a molecular weight of 514.63 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is sourced from PubChem (CID 59495940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).