[(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

C25H39N5O4 — CID 145321804

IUPAC[(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
SMILESCNC(C)(C)/C=C/n1ncc(C(=O)NC2C[C@@]3(OC(N)=O)CC4CC(C)CC23C4)c1OC(C)C
InChIInChI=1S/C25H39N5O4/c1-15(2)33-21-18(14-28-30(21)8-7-23(4,5)27-6)20(31)29-19-13-25(34-22(26)32)12-17-9-16(3)10-24(19,25)11-17/h7-8,14-17,19,27H,9-13H2,1-6H3,(H2,26,32)(H,29,31)/b8-7+/t16?,17?,19?,24?,25-/m0/s1
InChIKeyRCHYAEOJLAPQTQ-AWFKSQIPSA-N
MW473.62 g/mol
LogP3.30
Rot. Bonds8

About [(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

[(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 (PubChem CID 145321804) has the molecular formula C25H39N5O4 and a molecular weight of 473.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145321804
Molecular FormulaC25H39N5O4
Molecular Weight473.62 g/mol
Exact Mass473.30
IUPAC Name[(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
SMILESCNC(C)(C)/C=C/n1ncc(C(=O)NC2C[C@@]3(OC(N)=O)CC4CC(C)CC23C4)c1OC(C)C
InChIInChI=1S/C25H39N5O4/c1-15(2)33-21-18(14-28-30(21)8-7-23(4,5)27-6)20(31)29-19-13-25(34-22(26)32)12-17-9-16(3)10-24(19,25)11-17/h7-8,14-17,19,27H,9-13H2,1-6H3,(H2,26,32)(H,29,31)/b8-7+/t16?,17?,19?,24?,25-/m0/s1
InChIKeyRCHYAEOJLAPQTQ-AWFKSQIPSA-N
XLogP3.30
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.30
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-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 59495859
1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-yloxy-N-(3-propyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide
CID 25169090
[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 74425001
[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 91592971
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275
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
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-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 25167876
[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-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70846285
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNC(C)(C)/C=C/n1ncc(C(=O)NC2C[C@@]3(OC(N)=O)CC4CC(C)CC23C4)c1OC(C)C.
What is the InChIKey of [(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?
The InChIKey is RCHYAEOJLAPQTQ-AWFKSQIPSA-N. The full InChI is InChI=1S/C25H39N5O4/c1-15(2)33-21-18(14-28-30(21)8-7-23(4,5)27-6)20(31)29-19-13-25(34-22(26)32)12-17-9-16(3)10-24(19,25)11-17/h7-8,14-17,19,27H,9-13H2,1-6H3,(H2,26,32)(H,29,31)/b8-7+/t16?,17?,19?,24?,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 473.62 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145321804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).