(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

C18H27ClN2O2 — CID 72845829

IUPAC(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(Cc1ccc(OC)c(Cl)c1)C2
InChIInChI=1S/C18H27ClN2O2/c1-22-8-7-21-12-15-3-5-16(21)13-20(11-15)10-14-4-6-18(23-2)17(19)9-14/h4,6,9,15-16H,3,5,7-8,10-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyJZLUYJSLSZLPHM-JKSUJKDBSA-N
MW338.88 g/mol
LogP2.89
Rot. Bonds6

About (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72845829) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72845829
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(Cc1ccc(OC)c(Cl)c1)C2
InChIInChI=1S/C18H27ClN2O2/c1-22-8-7-21-12-15-3-5-16(21)13-20(11-15)10-14-4-6-18(23-2)17(19)9-14/h4,6,9,15-16H,3,5,7-8,10-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyJZLUYJSLSZLPHM-JKSUJKDBSA-N
XLogP2.89
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133127532
(1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70766591
(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70744314
1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine
CID 70775354
2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]quinoline
CID 155549845
(1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133117568
5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one
CID 72941110
5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid
CID 70752373
(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72884472
(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane
CID 91940118
5-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 133123844
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 72845829) is (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is COCCN1C[C@H]2CC[C@@H]1CN(Cc1ccc(OC)c(Cl)c1)C2.
What is the InChIKey of (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is JZLUYJSLSZLPHM-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-22-8-7-21-12-15-3-5-16(21)13-20(11-15)10-14-4-6-18(23-2)17(19)9-14/h4,6,9,15-16H,3,5,7-8,10-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 338.88 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72845829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).