1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol

C21H34N4O3 — CID 172665918

IUPAC1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol
SMILESCOc1cc(CN2CCNCC2)ccc1OCC(O)CN1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C21H34N4O3/c1-27-21-10-16(11-24-8-6-22-7-9-24)2-5-20(21)28-15-19(26)14-25-12-17-3-4-18(13-25)23-17/h2,5,10,17-19,22-23,26H,3-4,6-9,11-15H2,1H3/t17-,18+,19?
InChIKeyAKOWRLLCCWBGBY-DFNIBXOVSA-N
MW390.53 g/mol
LogP0.28
Rot. Bonds8

About 1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol

1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol (PubChem CID 172665918) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol
PubChem CID172665918
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol
SMILESCOc1cc(CN2CCNCC2)ccc1OCC(O)CN1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C21H34N4O3/c1-27-21-10-16(11-24-8-6-22-7-9-24)2-5-20(21)28-15-19(26)14-25-12-17-3-4-18(13-25)23-17/h2,5,10,17-19,22-23,26H,3-4,6-9,11-15H2,1H3/t17-,18+,19?
InChIKeyAKOWRLLCCWBGBY-DFNIBXOVSA-N
XLogP0.28
TPSA69.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol with MolForge

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Related Compounds

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-[(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-[4-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-2-methoxyphenoxy]-3-piperazin-1-ylpropan-2-ol
CID 172667510
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-[(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
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[(2R)-3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97273948
1-[3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 72869940
1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride
CID 172909838
1-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72853462
1-[(2S)-2-hydroxy-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-ol
CID 97277352

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol?
The IUPAC name of 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) is 1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol is COc1cc(CN2CCNCC2)ccc1OCC(O)CN1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol?
The InChIKey is AKOWRLLCCWBGBY-DFNIBXOVSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-27-21-10-16(11-24-8-6-22-7-9-24)2-5-20(21)28-15-19(26)14-25-12-17-3-4-18(13-25)23-17/h2,5,10,17-19,22-23,26H,3-4,6-9,11-15H2,1H3/t17-,18+,19?.
What are the key properties of 1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol?
1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol has a molecular weight of 390.53 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 172665918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).