N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide

C18H25N3O — CID 118789106

IUPACN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide
SMILESCC1(C)[C@H]2CC=C(CCNC(=O)CCc3cnccn3)[C@@H]1C2
InChIInChI=1S/C18H25N3O/c1-18(2)14-4-3-13(16(18)11-14)7-8-21-17(22)6-5-15-12-19-9-10-20-15/h3,9-10,12,14,16H,4-8,11H2,1-2H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyVONKZOUQNFSYDY-HOCLYGCPSA-N
MW299.42 g/mol
LogP2.91
Rot. Bonds6

About N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide

N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide (PubChem CID 118789106) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide.

Molecular Properties

Compound NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide
PubChem CID118789106
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide
SMILESCC1(C)[C@H]2CC=C(CCNC(=O)CCc3cnccn3)[C@@H]1C2
InChIInChI=1S/C18H25N3O/c1-18(2)14-4-3-13(16(18)11-14)7-8-21-17(22)6-5-15-12-19-9-10-20-15/h3,9-10,12,14,16H,4-8,11H2,1-2H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyVONKZOUQNFSYDY-HOCLYGCPSA-N
XLogP2.91
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide
CID 118764894
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1H-imidazole-5-carboxamide
CID 118776187
tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate
CID 126839890
N-[[1-(methoxymethyl)cyclopentyl]methyl]-3-pyrazin-2-ylpropanamide
CID 122572427
N-[2-(1H-indol-3-yl)ethyl]-3-pyrazin-2-ylpropanamide
CID 28736534
1-(3-pyrazin-2-ylpropanoylamino)cyclopentane-1-carboxylic acid
CID 119061410
N-(2-methylbutyl)-3-pyrazin-2-ylpropanamide;molecular hydrogen
CID 170981994
N-[(1R,3S)-3-(3-methoxypropanoylamino)cyclopentyl]-3-pyrazin-2-ylpropanamide
CID 146038626
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide
CID 131916183
N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-3-pyrazin-2-ylpropanamide
CID 118794340
N-[3-(4-chloropyrazol-1-yl)propyl]-3-pyrazin-2-ylpropanamide
CID 118768255
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate
CID 58226290

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide?
The IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide (CID 118789106) is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide.
What is the SMILES notation for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide?
The canonical SMILES for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide is CC1(C)[C@H]2CC=C(CCNC(=O)CCc3cnccn3)[C@@H]1C2.
What is the InChIKey of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide?
The InChIKey is VONKZOUQNFSYDY-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H25N3O/c1-18(2)14-4-3-13(16(18)11-14)7-8-21-17(22)6-5-15-12-19-9-10-20-15/h3,9-10,12,14,16H,4-8,11H2,1-2H3,(H,21,22)/t14-,16-/m0/s1.
What are the key properties of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide?
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide has a molecular weight of 299.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide is sourced from PubChem (CID 118789106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).