4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile

C20H25N3O — CID 133136064

IUPAC4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)cc1
InChIInChI=1S/C20H25N3O/c21-10-15-4-7-18(8-5-15)20(24)23-13-17-6-9-19(14-23)22(12-17)11-16-2-1-3-16/h4-5,7-8,16-17,19H,1-3,6,9,11-14H2/t17-,19-/m0/s1
InChIKeyGTYUXJIUEOTMEX-HKUYNNGSSA-N
MW323.44 g/mol
LogP2.89
Rot. Bonds3

About 4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile

4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile (PubChem CID 133136064) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
PubChem CID133136064
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)cc1
InChIInChI=1S/C20H25N3O/c21-10-15-4-7-18(8-5-15)20(24)23-13-17-6-9-19(14-23)22(12-17)11-16-2-1-3-16/h4-5,7-8,16-17,19H,1-3,6,9,11-14H2/t17-,19-/m0/s1
InChIKeyGTYUXJIUEOTMEX-HKUYNNGSSA-N
XLogP2.89
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile with MolForge

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Related Compounds

[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methylsulfonylphenyl)methanone
CID 72879576
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,4-difluorophenyl)methanone
CID 72898811
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone
CID 70758888
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 70709635
7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 133127681
[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-morpholin-4-ylphenyl)methanone
CID 70723868
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-thiophen-3-ylmethanone
CID 133134617
5-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyridin-2-one
CID 133131912
2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133127908
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
CID 70739059
(2-chlorophenyl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133114270
1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
CID 70733475

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile?
The IUPAC name of 4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile (CID 133136064) is 4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile?
The canonical SMILES for 4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)cc1.
What is the InChIKey of 4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile?
The InChIKey is GTYUXJIUEOTMEX-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H25N3O/c21-10-15-4-7-18(8-5-15)20(24)23-13-17-6-9-19(14-23)22(12-17)11-16-2-1-3-16/h4-5,7-8,16-17,19H,1-3,6,9,11-14H2/t17-,19-/m0/s1.
What are the key properties of 4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile?
4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile has a molecular weight of 323.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile is sourced from PubChem (CID 133136064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).