(1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C18H22N4O3 — CID 133125198

IUPAC(1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Nc1cccc(C#N)c1)C2
InChIInChI=1S/C18H22N4O3/c1-25-8-7-22-16-6-5-14(17(22)23)11-21(12-16)18(24)20-15-4-2-3-13(9-15)10-19/h2-4,9,14,16H,5-8,11-12H2,1H3,(H,20,24)/t14-,16+/m1/s1
InChIKeyBWQKEEPGNKRLBT-ZBFHGGJFSA-N
MW342.40 g/mol
LogP1.66
Rot. Bonds4

About (1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 133125198) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID133125198
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Nc1cccc(C#N)c1)C2
InChIInChI=1S/C18H22N4O3/c1-25-8-7-22-16-6-5-14(17(22)23)11-21(12-16)18(24)20-15-4-2-3-13(9-15)10-19/h2-4,9,14,16H,5-8,11-12H2,1H3,(H,20,24)/t14-,16+/m1/s1
InChIKeyBWQKEEPGNKRLBT-ZBFHGGJFSA-N
XLogP1.66
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-4-[(2S)-1-methoxypropan-2-yl]piperazine-1-carboxamide
CID 95333968
N-(3-cyanophenyl)-3,5-dimethylpiperazine-1-carboxamide
CID 63872709
5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid
CID 74245789
N-(3-cyanophenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896286
(1R,5R)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70778530
(1S,5S)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133128721
(1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138153
(3R,6S)-1-N-(3-cyanophenyl)-3-N-(2-methoxyethyl)-6-methylpiperidine-1,3-dicarboxamide
CID 95290519
N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 123772009
N-(3-cyanophenyl)-7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 3233668
(3R)-N-(3-cyanophenyl)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxamide
CID 97193180
N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide
CID 56900491

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 133125198) is (1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is COCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Nc1cccc(C#N)c1)C2.
What is the InChIKey of (1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is BWQKEEPGNKRLBT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-25-8-7-22-16-6-5-14(17(22)23)11-21(12-16)18(24)20-15-4-2-3-13(9-15)10-19/h2-4,9,14,16H,5-8,11-12H2,1H3,(H,20,24)/t14-,16+/m1/s1.
What are the key properties of (1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 133125198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).