1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide

C26H39N5O4 — CID 59495909

IUPAC1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(CO)(C4)C3)c1N1CCOCC1
InChIInChI=1S/C26H39N5O4/c1-17(33)29-25(2,3)4-5-31-24(30-6-8-35-9-7-30)21(15-27-31)23(34)28-22-19-10-18-11-20(22)14-26(12-18,13-19)16-32/h4-5,15,18-20,22,32H,6-14,16H2,1-3H3,(H,28,34)(H,29,33)/b5-4+
InChIKeyFSEMPEDHULWMNI-SNAWJCMRSA-N
MW485.63 g/mol
LogP2.02
Rot. Bonds7

About 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide

1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide (PubChem CID 59495909) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide
PubChem CID59495909
Molecular FormulaC26H39N5O4
Molecular Weight485.63 g/mol
Exact Mass485.30
IUPAC Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(CO)(C4)C3)c1N1CCOCC1
InChIInChI=1S/C26H39N5O4/c1-17(33)29-25(2,3)4-5-31-24(30-6-8-35-9-7-30)21(15-27-31)23(34)28-22-19-10-18-11-20(22)14-26(12-18,13-19)16-32/h4-5,15,18-20,22,32H,6-14,16H2,1-3H3,(H,28,34)(H,29,33)/b5-4+
InChIKeyFSEMPEDHULWMNI-SNAWJCMRSA-N
XLogP2.02
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide
CID 59496076
N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 59496065
[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 59495940
1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
CID 59495946
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
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
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-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate
CID 59496042
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
methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 71272962
9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
CID 91472053

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide (CID 59495909) is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide is CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(CO)(C4)C3)c1N1CCOCC1.
What is the InChIKey of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
The InChIKey is FSEMPEDHULWMNI-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H39N5O4/c1-17(33)29-25(2,3)4-5-31-24(30-6-8-35-9-7-30)21(15-27-31)23(34)28-22-19-10-18-11-20(22)14-26(12-18,13-19)16-32/h4-5,15,18-20,22,32H,6-14,16H2,1-3H3,(H,28,34)(H,29,33)/b5-4+.
What are the key properties of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 59495909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).