(3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane

C24H31NO5 — CID 46956369

IUPAC(3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCOc1cccc(OC[C@H]2C3CCC(C3)N2Cc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C24H31NO5/c1-26-19-6-5-7-20(13-19)30-15-21-17-8-9-18(12-17)25(21)14-16-10-22(27-2)24(29-4)23(11-16)28-3/h5-7,10-11,13,17-18,21H,8-9,12,14-15H2,1-4H3/t17?,18?,21-/m0/s1
InChIKeyVTGFTJPFOSVDII-NGICGMGXSA-N
MW413.51 g/mol
LogP4.15
Rot. Bonds9

About (3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane

(3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 46956369) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is (3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID46956369
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name(3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCOc1cccc(OC[C@H]2C3CCC(C3)N2Cc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C24H31NO5/c1-26-19-6-5-7-20(13-19)30-15-21-17-8-9-18(12-17)25(21)14-16-10-22(27-2)24(29-4)23(11-16)28-3/h5-7,10-11,13,17-18,21H,8-9,12,14-15H2,1-4H3/t17?,18?,21-/m0/s1
InChIKeyVTGFTJPFOSVDII-NGICGMGXSA-N
XLogP4.15
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane
CID 124650177
(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
9-[(3,4,5-trimethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonane
CID 129191839
8-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61233101
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
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
(1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 98057443

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane (CID 46956369) is (3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane is COc1cccc(OC[C@H]2C3CCC(C3)N2Cc2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of (3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is VTGFTJPFOSVDII-NGICGMGXSA-N. The full InChI is InChI=1S/C24H31NO5/c1-26-19-6-5-7-20(13-19)30-15-21-17-8-9-18(12-17)25(21)14-16-10-22(27-2)24(29-4)23(11-16)28-3/h5-7,10-11,13,17-18,21H,8-9,12,14-15H2,1-4H3/t17?,18?,21-/m0/s1.
What are the key properties of (3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane?
(3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 413.51 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 46956369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).