5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile

C22H24N4O2 — CID 72922203

IUPAC5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)c2ccc(C#N)nc2)C3)cc1
InChIInChI=1S/C22H24N4O2/c1-28-21-8-3-16(4-9-21)12-25-13-17-2-7-20(15-25)26(14-17)22(27)18-5-6-19(10-23)24-11-18/h3-6,8-9,11,17,20H,2,7,12-15H2,1H3/t17-,20+/m0/s1
InChIKeyFHBOGBYWGNBBDD-FXAWDEMLSA-N
MW376.46 g/mol
LogP2.70
Rot. Bonds4

About 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile

5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile (PubChem CID 72922203) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
PubChem CID72922203
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)c2ccc(C#N)nc2)C3)cc1
InChIInChI=1S/C22H24N4O2/c1-28-21-8-3-16(4-9-21)12-25-13-17-2-7-20(15-25)26(14-17)22(27)18-5-6-19(10-23)24-11-18/h3-6,8-9,11,17,20H,2,7,12-15H2,1H3/t17-,20+/m0/s1
InChIKeyFHBOGBYWGNBBDD-FXAWDEMLSA-N
XLogP2.70
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
CID 133119259
[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrazol-5-yl)methanone
CID 133118274
[5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133128720
6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one
CID 72933172
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 133113988
1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 72899265
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-methylsulfanylpropan-1-one
CID 133111085
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone;dihydrochloride
CID 154898848
(4-propan-2-yloxyphenyl)-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70738267
[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone
CID 72844129
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70765917
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 70780531

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile (CID 72922203) is 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile is COc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)c2ccc(C#N)nc2)C3)cc1.
What is the InChIKey of 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile?
The InChIKey is FHBOGBYWGNBBDD-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-21-8-3-16(4-9-21)12-25-13-17-2-7-20(15-25)26(14-17)22(27)18-5-6-19(10-23)24-11-18/h3-6,8-9,11,17,20H,2,7,12-15H2,1H3/t17-,20+/m0/s1.
What are the key properties of 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile?
5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile has a molecular weight of 376.46 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 72922203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).