(1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H28N2O2 — CID 100901111

IUPAC(1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)C[C@@H](C)O1
InChIInChI=1S/C21H28N2O2/c1-14-11-23(12-15(2)25-14)13-18-5-3-4-6-20(18)22-21(24)19-10-16-7-8-17(19)9-16/h3-8,14-17,19H,9-13H2,1-2H3,(H,22,24)/t14-,15-,16+,17+,19+/m1/s1
InChIKeyIQVRKAOJQHRIGF-GJGATLCTSA-N
MW340.47 g/mol
LogP3.45
Rot. Bonds4

About (1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 100901111) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID100901111
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)C[C@@H](C)O1
InChIInChI=1S/C21H28N2O2/c1-14-11-23(12-15(2)25-14)13-18-5-3-4-6-20(18)22-21(24)19-10-16-7-8-17(19)9-16/h3-8,14-17,19H,9-13H2,1-2H3,(H,22,24)/t14-,15-,16+,17+,19+/m1/s1
InChIKeyIQVRKAOJQHRIGF-GJGATLCTSA-N
XLogP3.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.45
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

(2S,4S)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride
CID 120642921
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]morpholine-2-carboxamide
CID 119852924
3-amino-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]cyclohexane-1-carboxamide
CID 119852898
(2S,5R)-5-(aminomethyl)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxolane-2-carboxamide
CID 120798334
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-2-phenoxyacetamide
CID 55801489
(1R,2S,4S)-N-(2-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124568561
N-(2-propan-2-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42909018
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-iodobenzamide
CID 55801490
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)benzoic acid
CID 24701586
N-(2,3-dimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906227
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-2-(3-fluorophenyl)acetamide
CID 55801360
3-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea
CID 94147785

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 100901111) is (1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is C[C@@H]1CN(Cc2ccccc2NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)C[C@@H](C)O1.
What is the InChIKey of (1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is IQVRKAOJQHRIGF-GJGATLCTSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14-11-23(12-15(2)25-14)13-18-5-3-4-6-20(18)22-21(24)19-10-16-7-8-17(19)9-16/h3-8,14-17,19H,9-13H2,1-2H3,(H,22,24)/t14-,15-,16+,17+,19+/m1/s1.
What are the key properties of (1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 3.45, 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-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 100901111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).