(1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol

C21H25NO2 — CID 137342988

IUPAC(1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCc1ccc(COc2ccccc2CN2C[C@H]3C[C@H](O)[C@H]3C2)cc1
InChIInChI=1S/C21H25NO2/c1-15-6-8-16(9-7-15)14-24-21-5-3-2-4-17(21)11-22-12-18-10-20(23)19(18)13-22/h2-9,18-20,23H,10-14H2,1H3/t18-,19+,20+/m1/s1
InChIKeyQCTHRHXTWZDGGH-AABGKKOBSA-N
MW323.44 g/mol
LogP3.39
Rot. Bonds5

About (1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol

(1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 137342988) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID137342988
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCc1ccc(COc2ccccc2CN2C[C@H]3C[C@H](O)[C@H]3C2)cc1
InChIInChI=1S/C21H25NO2/c1-15-6-8-16(9-7-15)14-24-21-5-3-2-4-17(21)11-22-12-18-10-20(23)19(18)13-22/h2-9,18-20,23H,10-14H2,1H3/t18-,19+,20+/m1/s1
InChIKeyQCTHRHXTWZDGGH-AABGKKOBSA-N
XLogP3.39
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol with MolForge

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Related Compounds

(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137343050
2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
CID 137338739
(3S,4S)-4-(dimethylamino)-1-[(2-phenylmethoxyphenyl)methyl]pyrrolidin-3-ol
CID 77083296
[2-[(4-methylphenyl)methoxy]phenyl]methanol
CID 887273
1-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22682759
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
(2S)-1-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 29186334
2-[(2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 113399519
2-methyl-N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride
CID 17054224
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598522
2,5-dimethyl-N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126128637
(1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137344488

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol (CID 137342988) is (1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol is Cc1ccc(COc2ccccc2CN2C[C@H]3C[C@H](O)[C@H]3C2)cc1.
What is the InChIKey of (1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is QCTHRHXTWZDGGH-AABGKKOBSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15-6-8-16(9-7-15)14-24-21-5-3-2-4-17(21)11-22-12-18-10-20(23)19(18)13-22/h2-9,18-20,23H,10-14H2,1H3/t18-,19+,20+/m1/s1.
What are the key properties of (1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 323.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 137342988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).