5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol

C21H32N2O2 — CID 56893865

IUPAC5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol
SMILESCOc1cccc([C@@H]2CN(CCCCCO)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C21H32N2O2/c1-25-18-7-5-6-17(14-18)19-15-23(10-3-2-4-13-24)20-16-8-11-22(12-9-16)21(19)20/h5-7,14,16,19-21,24H,2-4,8-13,15H2,1H3/t19-,20+,21+/m0/s1
InChIKeyMHAFGLPQLDGBJT-PWRODBHTSA-N
MW344.50 g/mol
LogP2.72
Rot. Bonds7

About 5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol

5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol (PubChem CID 56893865) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol
PubChem CID56893865
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol
SMILESCOc1cccc([C@@H]2CN(CCCCCO)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C21H32N2O2/c1-25-18-7-5-6-17(14-18)19-15-23(10-3-2-4-13-24)20-16-8-11-22(12-9-16)21(19)20/h5-7,14,16,19-21,24H,2-4,8-13,15H2,1H3/t19-,20+,21+/m0/s1
InChIKeyMHAFGLPQLDGBJT-PWRODBHTSA-N
XLogP2.72
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
(2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56895087
(2R,3S,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887413
1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylsulfanylethanone
CID 56885133
2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
CID 56887470
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 133132327
2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56912887
(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56888490
(2R,3S,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887688
3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol
CID 133124147
furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56885909
[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methylfuran-3-yl)methanone
CID 56911121

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol?
The IUPAC name of 5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol (CID 56893865) is 5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol.
What is the SMILES notation for 5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol?
The canonical SMILES for 5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol is COc1cccc([C@@H]2CN(CCCCCO)[C@@H]3C4CCN(CC4)[C@@H]32)c1.
What is the InChIKey of 5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol?
The InChIKey is MHAFGLPQLDGBJT-PWRODBHTSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-25-18-7-5-6-17(14-18)19-15-23(10-3-2-4-13-24)20-16-8-11-22(12-9-16)21(19)20/h5-7,14,16,19-21,24H,2-4,8-13,15H2,1H3/t19-,20+,21+/m0/s1.
What are the key properties of 5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol?
5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol has a molecular weight of 344.50 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol is sourced from PubChem (CID 56893865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).