1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride

C21H35Cl2N3O3S — CID 172910682

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride
SMILESCOc1cc(CN2CCSCC2)ccc1OCC(O)CN1C[C@H]2CNC[C@H]2C1.Cl.Cl
InChIInChI=1S/C21H33N3O3S.2ClH/c1-26-21-8-16(11-23-4-6-28-7-5-23)2-3-20(21)27-15-19(25)14-24-12-17-9-22-10-18(17)13-24;;/h2-3,8,17-19,22,25H,4-7,9-15H2,1H3;2*1H/t17-,18+,19?;;
InChIKeyIKZMOCNVOQEDRE-NUFBWWOMSA-N
MW480.50 g/mol
LogP1.98
Rot. Bonds8

About 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride (PubChem CID 172910682) has the molecular formula C21H35Cl2N3O3S and a molecular weight of 480.50 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride
PubChem CID172910682
Molecular FormulaC21H35Cl2N3O3S
Molecular Weight480.50 g/mol
Exact Mass479.18
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride
SMILESCOc1cc(CN2CCSCC2)ccc1OCC(O)CN1C[C@H]2CNC[C@H]2C1.Cl.Cl
InChIInChI=1S/C21H33N3O3S.2ClH/c1-26-21-8-16(11-23-4-6-28-7-5-23)2-3-20(21)27-15-19(25)14-24-12-17-9-22-10-18(17)13-24;;/h2-3,8,17-19,22,25H,4-7,9-15H2,1H3;2*1H/t17-,18+,19?;;
InChIKeyIKZMOCNVOQEDRE-NUFBWWOMSA-N
XLogP1.98
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride with MolForge

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Related Compounds

(2S)-1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280044
1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 172657582
(2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97284756
1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175642732
1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol
CID 172665918
1-[2-methoxy-4-(1,2-oxazolidin-2-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 172659569
(2R)-1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25297739
1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid
CID 172911888
1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45238272
1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol
CID 172663378
1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45212504
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride (CID 172910682) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride is COc1cc(CN2CCSCC2)ccc1OCC(O)CN1C[C@H]2CNC[C@H]2C1.Cl.Cl.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride?
The InChIKey is IKZMOCNVOQEDRE-NUFBWWOMSA-N. The full InChI is InChI=1S/C21H33N3O3S.2ClH/c1-26-21-8-16(11-23-4-6-28-7-5-23)2-3-20(21)27-15-19(25)14-24-12-17-9-22-10-18(17)13-24;;/h2-3,8,17-19,22,25H,4-7,9-15H2,1H3;2*1H/t17-,18+,19?;;.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride has a molecular weight of 480.50 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride is sourced from PubChem (CID 172910682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).