(1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C21H29N3O3 — CID 154566603

IUPAC(1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@]1(C(=O)NCC2=CCCCC2)C[C@@H]2CC[C@H]1N2C(=O)c1cc(C)on1
InChIInChI=1S/C21H29N3O3/c1-3-21(20(26)22-13-15-7-5-4-6-8-15)12-16-9-10-18(21)24(16)19(25)17-11-14(2)27-23-17/h7,11,16,18H,3-6,8-10,12-13H2,1-2H3,(H,22,26)/t16-,18+,21+/m0/s1
InChIKeyIWKMUMCOAGCPQZ-YRISNDGFSA-N
MW371.48 g/mol
LogP3.37
Rot. Bonds5

About (1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 154566603) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID154566603
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@]1(C(=O)NCC2=CCCCC2)C[C@@H]2CC[C@H]1N2C(=O)c1cc(C)on1
InChIInChI=1S/C21H29N3O3/c1-3-21(20(26)22-13-15-7-5-4-6-8-15)12-16-9-10-18(21)24(16)19(25)17-11-14(2)27-23-17/h7,11,16,18H,3-6,8-10,12-13H2,1-2H3,(H,22,26)/t16-,18+,21+/m0/s1
InChIKeyIWKMUMCOAGCPQZ-YRISNDGFSA-N
XLogP3.37
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
CID 171339727
(1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169411035
N-[2-(cyclohexen-1-yl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108943052
(5-methyl-1,2-oxazol-3-yl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90615841
(1R,2R,4S)-2-ethyl-7-[(5-methylfuran-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154567330
N-[2-(cyclohexen-1-yl)ethyl]-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113104896
N-(cyclohexen-1-ylmethyl)cyclopentanecarboxamide
CID 100542242
(1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-[(5-methylfuran-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154564466
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168
(1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146041239
(4-cyclopentylpiperazin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 121184683
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CID 97124896

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 154566603) is (1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC[C@@]1(C(=O)NCC2=CCCCC2)C[C@@H]2CC[C@H]1N2C(=O)c1cc(C)on1.
What is the InChIKey of (1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is IWKMUMCOAGCPQZ-YRISNDGFSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-3-21(20(26)22-13-15-7-5-4-6-8-15)12-16-9-10-18(21)24(16)19(25)17-11-14(2)27-23-17/h7,11,16,18H,3-6,8-10,12-13H2,1-2H3,(H,22,26)/t16-,18+,21+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 154566603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).