(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H30N2O3 — CID 133135979

IUPAC(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@@H]2CC[C@@H](CN(Cc3ccccc3OCCO)C2)N1CC1CCC1
InChIInChI=1S/C21H30N2O3/c24-10-11-26-20-7-2-1-6-17(20)13-22-14-18-8-9-19(15-22)23(21(18)25)12-16-4-3-5-16/h1-2,6-7,16,18-19,24H,3-5,8-15H2/t18-,19+/m1/s1
InChIKeyANYUIXQINLPQFC-MOPGFXCFSA-N
MW358.48 g/mol
LogP2.28
Rot. Bonds7

About (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133135979) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133135979
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@@H]2CC[C@@H](CN(Cc3ccccc3OCCO)C2)N1CC1CCC1
InChIInChI=1S/C21H30N2O3/c24-10-11-26-20-7-2-1-6-17(20)13-22-14-18-8-9-19(15-22)23(21(18)25)12-16-4-3-5-16/h1-2,6-7,16,18-19,24H,3-5,8-15H2/t18-,19+/m1/s1
InChIKeyANYUIXQINLPQFC-MOPGFXCFSA-N
XLogP2.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748467
(1S,5R)-6-(cyclobutylmethyl)-3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72864087
(1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138250
(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115533
(1S,5R)-6-(cyclobutylmethyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72941283
2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 133113884
(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749112
2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride
CID 154900743
(3S,4R)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155911283
(1R,5S)-6-(cyclopropylmethyl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133126017
(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70728103
2-[1-[2-[2-(aminomethyl)phenoxy]ethyl]piperidin-3-yl]ethanol
CID 107227275

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133135979) is (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@@H]2CC[C@@H](CN(Cc3ccccc3OCCO)C2)N1CC1CCC1.
What is the InChIKey of (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is ANYUIXQINLPQFC-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-10-11-26-20-7-2-1-6-17(20)13-22-14-18-8-9-19(15-22)23(21(18)25)12-16-4-3-5-16/h1-2,6-7,16,18-19,24H,3-5,8-15H2/t18-,19+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 358.48 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133135979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).