phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C23H28N2O — CID 72887420

IUPACphenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccccc1)N1C[C@H]2CC[C@@H]1CN(CCCc1ccccc1)C2
InChIInChI=1S/C23H28N2O/c26-23(21-11-5-2-6-12-21)25-17-20-13-14-22(25)18-24(16-20)15-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12,20,22H,7,10,13-18H2/t20-,22+/m0/s1
InChIKeyTUHBJBJUPLMKPV-RBBKRZOGSA-N
MW348.49 g/mol
LogP3.86
Rot. Bonds5

About phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 72887420) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Namephenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID72887420
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Namephenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccccc1)N1C[C@H]2CC[C@@H]1CN(CCCc1ccccc1)C2
InChIInChI=1S/C23H28N2O/c26-23(21-11-5-2-6-12-21)25-17-20-13-14-22(25)18-24(16-20)15-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12,20,22H,7,10,13-18H2/t20-,22+/m0/s1
InChIKeyTUHBJBJUPLMKPV-RBBKRZOGSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133134564
5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72859131
(1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133116130
2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133125072
1-[2-oxo-2-[3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 156604233
(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72850863
(2-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72843337
N-[4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl]acetamide
CID 72878379
3-[2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1,3-oxazolidin-2-one
CID 72852468
1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
2-(5-methyltetrazol-1-yl)-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133123832
(1S,5R)-N-(2-methoxyphenyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72940636

Frequently Asked Questions

What is the IUPAC name of phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 72887420) is phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is O=C(c1ccccc1)N1C[C@H]2CC[C@@H]1CN(CCCc1ccccc1)C2.
What is the InChIKey of phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is TUHBJBJUPLMKPV-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H28N2O/c26-23(21-11-5-2-6-12-21)25-17-20-13-14-22(25)18-24(16-20)15-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12,20,22H,7,10,13-18H2/t20-,22+/m0/s1.
What are the key properties of phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 348.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 72887420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).