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

C23H36N2O4 — CID 175642732

IUPAC1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
SMILESCOc1cc(CN2CCCC2)ccc1OCC(O)CN1C[C@H]2CC[C@@H](C1)C2OC
InChIInChI=1S/C23H36N2O4/c1-27-22-11-17(12-24-9-3-4-10-24)5-8-21(22)29-16-20(26)15-25-13-18-6-7-19(14-25)23(18)28-2/h5,8,11,18-20,23,26H,3-4,6-7,9-10,12-16H2,1-2H3/t18-,19+,20?,23?
InChIKeyMFCVRKHPXBNTKA-MAODHWIISA-N
MW404.55 g/mol
LogP2.39
Rot. Bonds9

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

1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol (PubChem CID 175642732) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
PubChem CID175642732
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
SMILESCOc1cc(CN2CCCC2)ccc1OCC(O)CN1C[C@H]2CC[C@@H](C1)C2OC
InChIInChI=1S/C23H36N2O4/c1-27-22-11-17(12-24-9-3-4-10-24)5-8-21(22)29-16-20(26)15-25-13-18-6-7-19(14-25)23(18)28-2/h5,8,11,18-20,23,26H,3-4,6-7,9-10,12-16H2,1-2H3/t18-,19+,20?,23?
InChIKeyMFCVRKHPXBNTKA-MAODHWIISA-N
XLogP2.39
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol
CID 172671781
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45203017
1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
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-[(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
(2R)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97269962
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
(2R)-1-[5-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277129

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol?
The IUPAC name of 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) is 1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol is COc1cc(CN2CCCC2)ccc1OCC(O)CN1C[C@H]2CC[C@@H](C1)C2OC.
What is the InChIKey of 1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol?
The InChIKey is MFCVRKHPXBNTKA-MAODHWIISA-N. The full InChI is InChI=1S/C23H36N2O4/c1-27-22-11-17(12-24-9-3-4-10-24)5-8-21(22)29-16-20(26)15-25-13-18-6-7-19(14-25)23(18)28-2/h5,8,11,18-20,23,26H,3-4,6-7,9-10,12-16H2,1-2H3/t18-,19+,20?,23?.
What are the key properties of 1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol?
1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol has a molecular weight of 404.55 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 175642732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).