N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide

C28H43N5O3 — CID 91223933

IUPACN-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide
SMILESCC(C)Oc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1C=CC(C)(C)C(=O)NC[C@H]1CCCN1
InChIInChI=1S/C28H43N5O3/c1-17(2)36-26-23(25(34)32-24-20-11-18-10-19(13-20)14-21(24)12-18)16-31-33(26)9-7-28(3,4)27(35)30-15-22-6-5-8-29-22/h7,9,16-22,24,29H,5-6,8,10-15H2,1-4H3,(H,30,35)(H,32,34)/t18?,19?,20?,21?,22-,24?/m1/s1
InChIKeyMUSSQAFNJCNBIE-LZQJVVKJSA-N
MW497.68 g/mol
LogP3.59
Rot. Bonds9

About N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide

N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide (PubChem CID 91223933) has the molecular formula C28H43N5O3 and a molecular weight of 497.68 g/mol. Its IUPAC name is N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide
PubChem CID91223933
Molecular FormulaC28H43N5O3
Molecular Weight497.68 g/mol
Exact Mass497.34
IUPAC NameN-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide
SMILESCC(C)Oc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1C=CC(C)(C)C(=O)NC[C@H]1CCCN1
InChIInChI=1S/C28H43N5O3/c1-17(2)36-26-23(25(34)32-24-20-11-18-10-19(13-20)14-21(24)12-18)16-31-33(26)9-7-28(3,4)27(35)30-15-22-6-5-8-29-22/h7,9,16-22,24,29H,5-6,8,10-15H2,1-4H3,(H,30,35)(H,32,34)/t18?,19?,20?,21?,22-,24?/m1/s1
InChIKeyMUSSQAFNJCNBIE-LZQJVVKJSA-N
XLogP3.59
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 91270434
N-(2-adamantyl)-1-[3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91001379
N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride
CID 157354001
N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide
CID 70846332
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-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70846285
[(2S)-2-[[1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
CID 70909115
[(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
CID 70909114
[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 91592971
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
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide (CID 91223933) is N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide is CC(C)Oc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1C=CC(C)(C)C(=O)NC[C@H]1CCCN1.
What is the InChIKey of N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide?
The InChIKey is MUSSQAFNJCNBIE-LZQJVVKJSA-N. The full InChI is InChI=1S/C28H43N5O3/c1-17(2)36-26-23(25(34)32-24-20-11-18-10-19(13-20)14-21(24)12-18)16-31-33(26)9-7-28(3,4)27(35)30-15-22-6-5-8-29-22/h7,9,16-22,24,29H,5-6,8,10-15H2,1-4H3,(H,30,35)(H,32,34)/t18?,19?,20?,21?,22-,24?/m1/s1.
What are the key properties of N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide?
N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide has a molecular weight of 497.68 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide is sourced from PubChem (CID 91223933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).