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

C19H29ClN2O3 — CID 133127532

IUPAC(1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(Cc1cc(Cl)cc(OC)c1OC)C2
InChIInChI=1S/C19H29ClN2O3/c1-23-7-6-22-11-14-4-5-17(22)13-21(10-14)12-15-8-16(20)9-18(24-2)19(15)25-3/h8-9,14,17H,4-7,10-13H2,1-3H3/t14-,17+/m1/s1
InChIKeyREWIROIQSINHMG-PBHICJAKSA-N
MW368.91 g/mol
LogP2.90
Rot. Bonds7

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

(1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133127532) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is (1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133127532
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name(1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(Cc1cc(Cl)cc(OC)c1OC)C2
InChIInChI=1S/C19H29ClN2O3/c1-23-7-6-22-11-14-4-5-17(22)13-21(10-14)12-15-8-16(20)9-18(24-2)19(15)25-3/h8-9,14,17H,4-7,10-13H2,1-3H3/t14-,17+/m1/s1
InChIKeyREWIROIQSINHMG-PBHICJAKSA-N
XLogP2.90
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72845829
(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
(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138808583
(1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70766591
(1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72910368
2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane
CID 45246733
2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole
CID 133111250
2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]quinoline
CID 155549845
(1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72907377
3-(furan-2-yl)-5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2,4-oxadiazole
CID 72936980
2-[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
CID 45184666
(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane
CID 91940118

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 133127532) is (1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is COCCN1C[C@@H]2CC[C@H]1CN(Cc1cc(Cl)cc(OC)c1OC)C2.
What is the InChIKey of (1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is REWIROIQSINHMG-PBHICJAKSA-N. The full InChI is InChI=1S/C19H29ClN2O3/c1-23-7-6-22-11-14-4-5-17(22)13-21(10-14)12-15-8-16(20)9-18(24-2)19(15)25-3/h8-9,14,17H,4-7,10-13H2,1-3H3/t14-,17+/m1/s1.
What are the key properties of (1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 368.91 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133127532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).