(1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C20H21N3O — CID 98346460

IUPAC(1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C20H21N3O/c1-13(23-20(24)19-9-14-2-3-17(19)8-14)15-4-6-16(7-5-15)18-10-21-12-22-11-18/h2-7,10-14,17,19H,8-9H2,1H3,(H,23,24)/t13-,14-,17-,19-/m0/s1
InChIKeyNGYSJHGMRMSAFA-IPQUUHLSSA-N
MW319.41 g/mol
LogP3.53
Rot. Bonds4

About (1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98346460) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98346460
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C20H21N3O/c1-13(23-20(24)19-9-14-2-3-17(19)8-14)15-4-6-16(7-5-15)18-10-21-12-22-11-18/h2-7,10-14,17,19H,8-9H2,1H3,(H,23,24)/t13-,14-,17-,19-/m0/s1
InChIKeyNGYSJHGMRMSAFA-IPQUUHLSSA-N
XLogP3.53
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.53
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-[1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71985312
2-hydroxy-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]cyclopentane-1-carboxamide
CID 110016061
(1R)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 95906210
N-(1-thiophen-2-ylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68595590
(3R)-1-methyl-5-oxo-N-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 95906239
N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 114390058
(1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 129432686
(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 51592300
1-(2-cyclopropyl-2-hydroxyethyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea
CID 71867503
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380398
1-cyclopropyl-1-(2-hydroxyethyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea
CID 71867501
(1R,2R,4S)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 129397209

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98346460) is (1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is C[C@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1ccc(-c2cncnc2)cc1.
What is the InChIKey of (1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is NGYSJHGMRMSAFA-IPQUUHLSSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13(23-20(24)19-9-14-2-3-17(19)8-14)15-4-6-16(7-5-15)18-10-21-12-22-11-18/h2-7,10-14,17,19H,8-9H2,1H3,(H,23,24)/t13-,14-,17-,19-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 3.53, 4 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)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98346460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).