(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H28N2O2 — CID 164632539

IUPAC(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(CC1CCCC1)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H28N2O2/c24-20(12-16-6-4-5-7-16)22-14-18-10-11-19(15-22)23(21(18)25)13-17-8-2-1-3-9-17/h1-3,8-9,16,18-19H,4-7,10-15H2/t18-,19+/m1/s1
InChIKeySGIDFARYGYRADO-MOPGFXCFSA-N
MW340.47 g/mol
LogP3.22
Rot. Bonds4

About (1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 164632539) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID164632539
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(CC1CCCC1)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H28N2O2/c24-20(12-16-6-4-5-7-16)22-14-18-10-11-19(15-22)23(21(18)25)13-17-8-2-1-3-9-17/h1-3,8-9,16,18-19H,4-7,10-15H2/t18-,19+/m1/s1
InChIKeySGIDFARYGYRADO-MOPGFXCFSA-N
XLogP3.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 133126218
(1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70750226
(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70746571
1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
CID 136581394
(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759645
(1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70714527
(1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 122131235
(1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120768
(1S,5R)-6-benzyl-3-(1,4-dithiepan-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70783205
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
benzyl (1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 72912701
(1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133116304

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 164632539) is (1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C(CC1CCCC1)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2=O.
What is the InChIKey of (1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is SGIDFARYGYRADO-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20(12-16-6-4-5-7-16)22-14-18-10-11-19(15-22)23(21(18)25)13-17-8-2-1-3-9-17/h1-3,8-9,16,18-19H,4-7,10-15H2/t18-,19+/m1/s1.
What are the key properties of (1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 340.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 164632539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).