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

C19H26N2O2 — CID 133138250

IUPAC(1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@@H]2CC[C@@H](CN(CCOc3ccccc3)C2)N1CC1CC1
InChIInChI=1S/C19H26N2O2/c22-19-16-8-9-17(21(19)12-15-6-7-15)14-20(13-16)10-11-23-18-4-2-1-3-5-18/h1-5,15-17H,6-14H2/t16-,17+/m1/s1
InChIKeyYDZXSPQBTQLLOY-SJORKVTESA-N
MW314.43 g/mol
LogP2.40
Rot. Bonds6

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

(1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133138250) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133138250
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@@H]2CC[C@@H](CN(CCOc3ccccc3)C2)N1CC1CC1
InChIInChI=1S/C19H26N2O2/c22-19-16-8-9-17(21(19)12-15-6-7-15)14-20(13-16)10-11-23-18-4-2-1-3-5-18/h1-5,15-17H,6-14H2/t16-,17+/m1/s1
InChIKeyYDZXSPQBTQLLOY-SJORKVTESA-N
XLogP2.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747346
2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 72926473
(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70728103
(1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131558
(3R)-3-fluoro-1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidine
CID 178065004
(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115533
[1-(2-phenoxyethyl)piperidin-4-yl]methanamine;hydrochloride
CID 119909793
(1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72852081
(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748467
3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane
CID 97356188
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749112

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133138250) is (1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@@H]2CC[C@@H](CN(CCOc3ccccc3)C2)N1CC1CC1.
What is the InChIKey of (1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is YDZXSPQBTQLLOY-SJORKVTESA-N. The full InChI is InChI=1S/C19H26N2O2/c22-19-16-8-9-17(21(19)12-15-6-7-15)14-20(13-16)10-11-23-18-4-2-1-3-5-18/h1-5,15-17H,6-14H2/t16-,17+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 314.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133138250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).