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

C22H35N3O2 — CID 133117439

IUPAC(1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(C1CCN(c3ccc(OC)cc3)CC1)C2
InChIInChI=1S/C22H35N3O2/c1-26-14-13-24-15-18-3-4-21(24)17-25(16-18)20-9-11-23(12-10-20)19-5-7-22(27-2)8-6-19/h5-8,18,20-21H,3-4,9-17H2,1-2H3/t18-,21-/m0/s1
InChIKeyOIXPAHFANYXUNU-RXVVDRJESA-N
MW373.54 g/mol
LogP2.71
Rot. Bonds6

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

(1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133117439) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133117439
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name(1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(C1CCN(c3ccc(OC)cc3)CC1)C2
InChIInChI=1S/C22H35N3O2/c1-26-14-13-24-15-18-3-4-21(24)17-25(16-18)20-9-11-23(12-10-20)19-5-7-22(27-2)8-6-19/h5-8,18,20-21H,3-4,9-17H2,1-2H3/t18-,21-/m0/s1
InChIKeyOIXPAHFANYXUNU-RXVVDRJESA-N
XLogP2.71
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane
CID 91940118
9-(2-methoxyethyl)-2-[1-(4-methoxyphenyl)piperidin-4-yl]-2,9-diazaspiro[4.5]decane
CID 45222559
(3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 154567359
(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 166620621
ethyl 4-(2-methoxyethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidine-4-carboxylate
CID 42518725
(4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155917775
(1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133123561
4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-amine
CID 70716181
4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline
CID 171547177
1-(4-methoxyphenyl)piperidin-4-amine;hydrochloride
CID 57363410
3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 133129510
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane (CID 133117439) is (1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane is COCCN1C[C@@H]2CC[C@H]1CN(C1CCN(c3ccc(OC)cc3)CC1)C2.
What is the InChIKey of (1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is OIXPAHFANYXUNU-RXVVDRJESA-N. The full InChI is InChI=1S/C22H35N3O2/c1-26-14-13-24-15-18-3-4-21(24)17-25(16-18)20-9-11-23(12-10-20)19-5-7-22(27-2)8-6-19/h5-8,18,20-21H,3-4,9-17H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of (1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 373.54 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133117439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).