(1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane

C17H19N3O — CID 129055729

IUPAC(1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESc1ccc(COc2ccc(N3C[C@@H]4C[C@H]3CN4)nc2)cc1
InChIInChI=1S/C17H19N3O/c1-2-4-13(5-3-1)12-21-16-6-7-17(19-10-16)20-11-14-8-15(20)9-18-14/h1-7,10,14-15,18H,8-9,11-12H2/t14-,15-/m0/s1
InChIKeyPHYOLWGKJUGAOB-GJZGRUSLSA-N
MW281.36 g/mol
LogP2.21
Rot. Bonds4

About (1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 129055729) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID129055729
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESc1ccc(COc2ccc(N3C[C@@H]4C[C@H]3CN4)nc2)cc1
InChIInChI=1S/C17H19N3O/c1-2-4-13(5-3-1)12-21-16-6-7-17(19-10-16)20-11-14-8-15(20)9-18-14/h1-7,10,14-15,18H,8-9,11-12H2/t14-,15-/m0/s1
InChIKeyPHYOLWGKJUGAOB-GJZGRUSLSA-N
XLogP2.21
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 139298930
(3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
CID 161010557
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 141204982
N-(2-aminophenyl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
CID 16662939
1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol
CID 146241882
(2R,5S)-2,5-bis[(4-phenylmethoxyphenyl)methyl]piperazine
CID 171348097
2-(azetidin-3-ylmethyl)-5-phenylmethoxypyrimidine
CID 117231356
(1R,4R)-2-(4-cyclopropyl-5-propan-2-yl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176737207
5-phenylmethoxypyridine-2-carbonitrile
CID 15574701
(1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane
CID 12016228
1-[(2R)-2-methylcyclopropyl]-4-phenylmethoxybenzene
CID 121309338
[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone
CID 138030993

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane (CID 129055729) is (1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane is c1ccc(COc2ccc(N3C[C@@H]4C[C@H]3CN4)nc2)cc1.
What is the InChIKey of (1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is PHYOLWGKJUGAOB-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-4-13(5-3-1)12-21-16-6-7-17(19-10-16)20-11-14-8-15(20)9-18-14/h1-7,10,14-15,18H,8-9,11-12H2/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 281.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 129055729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).