(1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane

C21H26N2O2 — CID 124650177

IUPAC(1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCOc1cccc(OC[C@H]2[C@H]3CC[C@@H](C3)N2Cc2ccncc2C)c1
InChIInChI=1S/C21H26N2O2/c1-15-12-22-9-8-17(15)13-23-18-7-6-16(10-18)21(23)14-25-20-5-3-4-19(11-20)24-2/h3-5,8-9,11-12,16,18,21H,6-7,10,13-14H2,1-2H3/t16-,18-,21-/m0/s1
InChIKeyIEMFLXBMDNLARJ-MDKPJZGXSA-N
MW338.45 g/mol
LogP3.83
Rot. Bonds6

About (1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane

(1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 124650177) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID124650177
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCOc1cccc(OC[C@H]2[C@H]3CC[C@@H](C3)N2Cc2ccncc2C)c1
InChIInChI=1S/C21H26N2O2/c1-15-12-22-9-8-17(15)13-23-18-7-6-16(10-18)21(23)14-25-20-5-3-4-19(11-20)24-2/h3-5,8-9,11-12,16,18,21H,6-7,10,13-14H2,1-2H3/t16-,18-,21-/m0/s1
InChIKeyIEMFLXBMDNLARJ-MDKPJZGXSA-N
XLogP3.83
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane
CID 46956369
(3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 110211607
2-methoxy-1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 110211601
2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 98057140
1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 98057142
1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110211602
(1R,3S,4R)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 98057170
(1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 124893397
[(1S,3R,4S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
CID 98057399
(2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 110211641
4-[[(3R)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyridine
CID 95727874
N-[(3R)-1-(3-methoxyphenyl)piperidin-3-yl]-2-(3-methyl-4-pyridinyl)acetamide
CID 124618191

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane (CID 124650177) is (1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane is COc1cccc(OC[C@H]2[C@H]3CC[C@@H](C3)N2Cc2ccncc2C)c1.
What is the InChIKey of (1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is IEMFLXBMDNLARJ-MDKPJZGXSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-12-22-9-8-17(15)13-23-18-7-6-16(10-18)21(23)14-25-20-5-3-4-19(11-20)24-2/h3-5,8-9,11-12,16,18,21H,6-7,10,13-14H2,1-2H3/t16-,18-,21-/m0/s1.
What are the key properties of (1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane?
(1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 338.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 124650177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).