(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H28N2O3 — CID 70747346

IUPAC(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccc(OCCN2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)cc1
InChIInChI=1S/C20H28N2O3/c1-24-18-6-8-19(9-7-18)25-11-10-21-13-16-4-5-17(14-21)22(20(16)23)12-15-2-3-15/h6-9,15-17H,2-5,10-14H2,1H3/t16-,17+/m0/s1
InChIKeyFLXAXCBPEWVRKQ-DLBZAZTESA-N
MW344.45 g/mol
LogP2.41
Rot. Bonds7

About (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70747346) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70747346
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccc(OCCN2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)cc1
InChIInChI=1S/C20H28N2O3/c1-24-18-6-8-19(9-7-18)25-11-10-21-13-16-4-5-17(14-21)22(20(16)23)12-15-2-3-15/h6-9,15-17H,2-5,10-14H2,1H3/t16-,17+/m0/s1
InChIKeyFLXAXCBPEWVRKQ-DLBZAZTESA-N
XLogP2.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138250
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-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70720042
(1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125159
2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 72905561
1-[1-[2-(4-methoxyphenoxy)ethyl]azetidin-3-yl]pyrazole
CID 56781209
(1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131558
formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
CID 154913924
3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine
CID 80691311
1-[2-(4-methoxyphenoxy)ethyl]-3-methylpiperidin-4-one
CID 114500510
2-[1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-3-yl]ethanol
CID 115648330
(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115533

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70747346) is (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1ccc(OCCN2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)cc1.
What is the InChIKey of (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is FLXAXCBPEWVRKQ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-18-6-8-19(9-7-18)25-11-10-21-13-16-4-5-17(14-21)22(20(16)23)12-15-2-3-15/h6-9,15-17H,2-5,10-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 344.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70747346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).