(1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C20H23N3O — CID 98201288

IUPAC(1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCn1ccnc1C[C@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1ccccc1
InChIInChI=1S/C20H23N3O/c1-23-10-9-21-19(23)13-18(15-5-3-2-4-6-15)22-20(24)17-12-14-7-8-16(17)11-14/h2-10,14,16-18H,11-13H2,1H3,(H,22,24)/t14-,16-,17-,18-/m0/s1
InChIKeyCFQLPKFXGBVWNL-DKIMLUQUSA-N
MW321.42 g/mol
LogP3.03
Rot. Bonds5

About (1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98201288) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98201288
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCn1ccnc1C[C@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1ccccc1
InChIInChI=1S/C20H23N3O/c1-23-10-9-21-19(23)13-18(15-5-3-2-4-6-15)22-20(24)17-12-14-7-8-16(17)11-14/h2-10,14,16-18H,11-13H2,1H3,(H,22,24)/t14-,16-,17-,18-/m0/s1
InChIKeyCFQLPKFXGBVWNL-DKIMLUQUSA-N
XLogP3.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.03
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

trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide
CID 96568567
N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]cyclobutanecarboxamide
CID 97218361
4-(dimethylamino)-N-[(1R)-2-(1-methylimidazol-2-yl)-1-phenylethyl]benzamide
CID 95783170
2-methyl-N-[2-(1-methylimidazol-2-yl)-1-phenylethyl]pyridine-3-carboxamide
CID 71987373
3-iodo-N-[(1R)-2-(1-methylimidazol-2-yl)-1-phenylethyl]benzamide
CID 95782251
3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid
CID 81008633
(1R,2S,4S)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98302763
(1R,2R,4S)-N-[(R)-furan-2-yl(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98536736
4-methyl-N-[2-(1-methylimidazol-2-yl)-1-phenylethyl]benzenesulfonamide
CID 102352481
N-(2-amino-2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 55177352
methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate
CID 98347239
N'-[(1R)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-N-[4-[(3R)-oxolan-3-yl]oxyphenyl]oxamide
CID 97010260

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98201288) is (1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cn1ccnc1C[C@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1ccccc1.
What is the InChIKey of (1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is CFQLPKFXGBVWNL-DKIMLUQUSA-N. The full InChI is InChI=1S/C20H23N3O/c1-23-10-9-21-19(23)13-18(15-5-3-2-4-6-15)22-20(24)17-12-14-7-8-16(17)11-14/h2-10,14,16-18H,11-13H2,1H3,(H,22,24)/t14-,16-,17-,18-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98201288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).