(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

C23H31N3O2 — CID 72884472

IUPAC(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCOc1cc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)ccc1OC
InChIInChI=1S/C23H31N3O2/c1-3-28-23-12-18(8-10-22(23)27-2)14-26-15-19-7-9-21(26)17-25(13-19)16-20-6-4-5-11-24-20/h4-6,8,10-12,19,21H,3,7,9,13-17H2,1-2H3/t19-,21+/m0/s1
InChIKeyDSVXBWGOGAOOAP-PZJWPPBQSA-N
MW381.52 g/mol
LogP3.59
Rot. Bonds7

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

(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72884472) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72884472
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCOc1cc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)ccc1OC
InChIInChI=1S/C23H31N3O2/c1-3-28-23-12-18(8-10-22(23)27-2)14-26-15-19-7-9-21(26)17-25(13-19)16-20-6-4-5-11-24-20/h4-6,8,10-12,19,21H,3,7,9,13-17H2,1-2H3/t19-,21+/m0/s1
InChIKeyDSVXBWGOGAOOAP-PZJWPPBQSA-N
XLogP3.59
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5S)-6-[(1-ethylindol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 164641183
(1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133134963
(1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72921867
2-methyl-5-[[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3,4-oxadiazole
CID 72838979
4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole
CID 155557256
2-ethyl-4-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole
CID 164631173
(1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72852497
4-propan-2-yl-5-[[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole
CID 72917478
(1S,5R)-3-[(5-methylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72891861
(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72892585
(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70719751
(5-methoxyfuran-2-yl)-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164643386

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 72884472) is (1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is CCOc1cc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)ccc1OC.
What is the InChIKey of (1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is DSVXBWGOGAOOAP-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-28-23-12-18(8-10-22(23)27-2)14-26-15-19-7-9-21(26)17-25(13-19)16-20-6-4-5-11-24-20/h4-6,8,10-12,19,21H,3,7,9,13-17H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of (1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 381.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72884472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).