1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol

C21H30N2O3 — CID 176501729

IUPAC1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccc(CN2CC=CCC2)cc1)CN1C[C@H]2COC[C@H]2C1
InChIInChI=1S/C21H30N2O3/c24-20(13-23-11-18-14-25-15-19(18)12-23)16-26-21-6-4-17(5-7-21)10-22-8-2-1-3-9-22/h1-2,4-7,18-20,24H,3,8-16H2/t18-,19+,20?
InChIKeyQXEMTEZZLCOAOY-YOFSQIOKSA-N
MW358.48 g/mol
LogP1.77
Rot. Bonds7

About 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol

1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol (PubChem CID 176501729) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol
PubChem CID176501729
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccc(CN2CC=CCC2)cc1)CN1C[C@H]2COC[C@H]2C1
InChIInChI=1S/C21H30N2O3/c24-20(13-23-11-18-14-25-15-19(18)12-23)16-26-21-6-4-17(5-7-21)10-22-8-2-1-3-9-22/h1-2,4-7,18-20,24H,3,8-16H2/t18-,19+,20?
InChIKeyQXEMTEZZLCOAOY-YOFSQIOKSA-N
XLogP1.77
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
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1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
(2R)-1-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97284083
4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 175641745
1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
CID 175642102
1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol
CID 175644822
1-(2,6-dimethylmorpholin-4-yl)-3-(4-ethylphenoxy)propan-2-ol chloride
CID 21237651
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 55466655
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol (CID 176501729) is 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol is OC(COc1ccc(CN2CC=CCC2)cc1)CN1C[C@H]2COC[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol?
The InChIKey is QXEMTEZZLCOAOY-YOFSQIOKSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-20(13-23-11-18-14-25-15-19(18)12-23)16-26-21-6-4-17(5-7-21)10-22-8-2-1-3-9-22/h1-2,4-7,18-20,24H,3,8-16H2/t18-,19+,20?.
What are the key properties of 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol?
1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol has a molecular weight of 358.48 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 176501729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).