[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

C25H37N5O5 — CID 59495859

IUPAC[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
SMILESCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1OC(C)C
InChIInChI=1S/C25H37N5O5/c1-14(2)34-21-18(13-28-30(21)7-6-24(3,4)22(32)27-5)20(31)29-19-16-8-15-9-17(19)12-25(10-15,11-16)35-23(26)33/h6-7,13-17,19H,8-12H2,1-5H3,(H2,26,33)(H,27,32)(H,29,31)/b7-6+
InChIKeyWYYDRWWUIJDXDM-VOTSOKGWSA-N
MW487.60 g/mol
LogP2.69
Rot. Bonds8

About [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (PubChem CID 59495859) has the molecular formula C25H37N5O5 and a molecular weight of 487.60 g/mol. Its IUPAC name is [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.

Molecular Properties

Compound Name[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
PubChem CID59495859
Molecular FormulaC25H37N5O5
Molecular Weight487.60 g/mol
Exact Mass487.28
IUPAC Name[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
SMILESCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1OC(C)C
InChIInChI=1S/C25H37N5O5/c1-14(2)34-21-18(13-28-30(21)7-6-24(3,4)22(32)27-5)20(31)29-19-16-8-15-9-17(19)12-25(10-15,11-16)35-23(26)33/h6-7,13-17,19H,8-12H2,1-5H3,(H2,26,33)(H,27,32)(H,29,31)/b7-6+
InChIKeyWYYDRWWUIJDXDM-VOTSOKGWSA-N
XLogP2.69
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 59495940
[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
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
N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 90961248
[(4S)-8-methyl-2-[[1-[(E)-3-methyl-3-(methylamino)but-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-4-tricyclo[4.3.1.01,4]decanyl] carbamate
CID 145321804
methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 91026860
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
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275
ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 91270434

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The IUPAC name of [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (CID 59495859) is [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-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-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The canonical SMILES for [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is CNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1OC(C)C.
What is the InChIKey of [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The InChIKey is WYYDRWWUIJDXDM-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H37N5O5/c1-14(2)34-21-18(13-28-30(21)7-6-24(3,4)22(32)27-5)20(31)29-19-16-8-15-9-17(19)12-25(10-15,11-16)35-23(26)33/h6-7,13-17,19H,8-12H2,1-5H3,(H2,26,33)(H,27,32)(H,29,31)/b7-6+.
What are the key properties of [4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate has a molecular weight of 487.60 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is sourced from PubChem (CID 59495859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).