[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone

C21H30N2O — CID 70758888

IUPAC[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)c1
InChIInChI=1S/C21H30N2O/c1-15-8-16(2)10-19(9-15)21(24)23-13-18-6-7-20(14-23)22(12-18)11-17-4-3-5-17/h8-10,17-18,20H,3-7,11-14H2,1-2H3/t18-,20-/m1/s1
InChIKeyJOWNECJWDYHGSY-UYAOXDASSA-N
MW326.48 g/mol
LogP3.64
Rot. Bonds3

About [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone

[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 70758888) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone
PubChem CID70758888
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)c1
InChIInChI=1S/C21H30N2O/c1-15-8-16(2)10-19(9-15)21(24)23-13-18-6-7-20(14-23)22(12-18)11-17-4-3-5-17/h8-10,17-18,20H,3-7,11-14H2,1-2H3/t18-,20-/m1/s1
InChIKeyJOWNECJWDYHGSY-UYAOXDASSA-N
XLogP3.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(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]-(4-methylsulfonylphenyl)methanone
CID 72879576
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 70709635
4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
CID 133136064
7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 133127681
[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 133114377
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 70714039
[6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,4-dimethylindol-2-yl)methanone
CID 78082692
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 70778454
[(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
cyclobutyl-[(1R,5S)-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164639287

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone (CID 70758888) is [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)c1.
What is the InChIKey of [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is JOWNECJWDYHGSY-UYAOXDASSA-N. The full InChI is InChI=1S/C21H30N2O/c1-15-8-16(2)10-19(9-15)21(24)23-13-18-6-7-20(14-23)22(12-18)11-17-4-3-5-17/h8-10,17-18,20H,3-7,11-14H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone?
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 326.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 70758888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).