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

C21H26N2O3 — CID 154811558

IUPAC[(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COCC[C@H]1CN(Cc1ccc(OCc3ccccn3)cc1)C2
InChIInChI=1S/C21H26N2O3/c24-15-21-14-23(12-18(21)8-10-25-16-21)11-17-4-6-20(7-5-17)26-13-19-3-1-2-9-22-19/h1-7,9,18,24H,8,10-16H2/t18-,21+/m0/s1
InChIKeyGBQJKCIEUBMDBL-GHTZIAJQSA-N
MW354.45 g/mol
LogP2.49
Rot. Bonds6

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

[(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154811558) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154811558
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COCC[C@H]1CN(Cc1ccc(OCc3ccccn3)cc1)C2
InChIInChI=1S/C21H26N2O3/c24-15-21-14-23(12-18(21)8-10-25-16-21)11-17-4-6-20(7-5-17)26-13-19-3-1-2-9-22-19/h1-7,9,18,24H,8,10-16H2/t18-,21+/m0/s1
InChIKeyGBQJKCIEUBMDBL-GHTZIAJQSA-N
XLogP2.49
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Related Compounds

[(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812109
[1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]methanol
CID 110908637
[(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-[(3R)-4-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]morpholin-3-yl]acetic acid
CID 95718552
[(3aS,7aR)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811465
(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
(3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97476947
[(3aS,7aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811415
(3S,4S)-4-(dimethylamino)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129454913
[(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811758
(3aS,6aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045263
3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 132772030

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154811558) is [(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is OC[C@]12COCC[C@H]1CN(Cc1ccc(OCc3ccccn3)cc1)C2.
What is the InChIKey of [(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is GBQJKCIEUBMDBL-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-15-21-14-23(12-18(21)8-10-25-16-21)11-17-4-6-20(7-5-17)26-13-19-3-1-2-9-22-19/h1-7,9,18,24H,8,10-16H2/t18-,21+/m0/s1.
What are the key properties of [(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 354.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154811558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).