[(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

C22H34N2O3 — CID 137337059

IUPAC[(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESOC[C@]12CCOC[C@H]1CN(Cc1cccc(OCCN3CCCCC3)c1)C2
InChIInChI=1S/C22H34N2O3/c25-18-22-7-11-26-16-20(22)15-24(17-22)14-19-5-4-6-21(13-19)27-12-10-23-8-2-1-3-9-23/h4-6,13,20,25H,1-3,7-12,14-18H2/t20-,22-/m1/s1
InChIKeyXFIRFCQNUFXCGF-IFMALSPDSA-N
MW374.53 g/mol
LogP2.38
Rot. Bonds7

About [(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

[(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137337059) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is [(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137337059
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name[(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESOC[C@]12CCOC[C@H]1CN(Cc1cccc(OCCN3CCCCC3)c1)C2
InChIInChI=1S/C22H34N2O3/c25-18-22-7-11-26-16-20(22)15-24(17-22)14-19-5-4-6-21(13-19)27-12-10-23-8-2-1-3-9-23/h4-6,13,20,25H,1-3,7-12,14-18H2/t20-,22-/m1/s1
InChIKeyXFIRFCQNUFXCGF-IFMALSPDSA-N
XLogP2.38
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[3-[[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenoxy]ethyl]morpholine
CID 133117277
[(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811422
2-[3-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)phenoxy]ethanol
CID 74233599
4-[2-[3-[[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methyl]phenoxy]ethyl]morpholine
CID 99926332
[(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137343266
[(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 155495192
[3-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 7164622
1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 91839442
(3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340328
4-[2-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethyl]morpholine
CID 77084965
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
CID 165424125

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137337059) is [(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is OC[C@]12CCOC[C@H]1CN(Cc1cccc(OCCN3CCCCC3)c1)C2.
What is the InChIKey of [(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is XFIRFCQNUFXCGF-IFMALSPDSA-N. The full InChI is InChI=1S/C22H34N2O3/c25-18-22-7-11-26-16-20(22)15-24(17-22)14-19-5-4-6-21(13-19)27-12-10-23-8-2-1-3-9-23/h4-6,13,20,25H,1-3,7-12,14-18H2/t20-,22-/m1/s1.
What are the key properties of [(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 374.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137337059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).