[(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol

C22H31N3O2 — CID 171908272

IUPAC[(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol
SMILESCN(C)[C@@H]1CC[C@H](CO)CN(Cc2cccc(OCc3ccccn3)c2)C1
InChIInChI=1S/C22H31N3O2/c1-24(2)21-10-9-19(16-26)14-25(15-21)13-18-6-5-8-22(12-18)27-17-20-7-3-4-11-23-20/h3-8,11-12,19,21,26H,9-10,13-17H2,1-2H3/t19-,21+/m0/s1
InChIKeyZWHFEBSQMRMPRC-PZJWPPBQSA-N
MW369.51 g/mol
LogP2.80
Rot. Bonds7

About [(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol

[(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol (PubChem CID 171908272) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is [(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol.

Molecular Properties

Compound Name[(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol
PubChem CID171908272
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name[(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol
SMILESCN(C)[C@@H]1CC[C@H](CO)CN(Cc2cccc(OCc3ccccn3)c2)C1
InChIInChI=1S/C22H31N3O2/c1-24(2)21-10-9-19(16-26)14-25(15-21)13-18-6-5-8-22(12-18)27-17-20-7-3-4-11-23-20/h3-8,11-12,19,21,26H,9-10,13-17H2,1-2H3/t19-,21+/m0/s1
InChIKeyZWHFEBSQMRMPRC-PZJWPPBQSA-N
XLogP2.80
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol with MolForge

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Related Compounds

2-[[3-[[3-(3-methoxyphenoxy)azetidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 77097732
2-[[3-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenoxy]methyl]pyridine
CID 146037998
(1R,5R)-9-pyridin-3-yl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063916
[1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]methanol
CID 110908637
2-[4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 50972913
2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 126786698
2-[[1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl]methoxymethyl]pyridine
CID 118348745
(4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97160029
(3S,4S)-4-(dimethylamino)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129454913
(2S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]morpholine-2-carboxylic acid
CID 125438870
4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 56872361
(2S,4S)-4-methoxy-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 128979882

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol?
The IUPAC name of [(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol (CID 171908272) is [(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol.
What is the SMILES notation for [(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol?
The canonical SMILES for [(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol is CN(C)[C@@H]1CC[C@H](CO)CN(Cc2cccc(OCc3ccccn3)c2)C1.
What is the InChIKey of [(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol?
The InChIKey is ZWHFEBSQMRMPRC-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-24(2)21-10-9-19(16-26)14-25(15-21)13-18-6-5-8-22(12-18)27-17-20-7-3-4-11-23-20/h3-8,11-12,19,21,26H,9-10,13-17H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of [(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol?
[(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol has a molecular weight of 369.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol is sourced from PubChem (CID 171908272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).