(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane

C17H20N4O2 — CID 124525815

IUPAC(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESc1cnc(N2CCO[C@H]3CC[C@H]2[C@@H]3OCc2cccnc2)nc1
InChIInChI=1S/C17H20N4O2/c1-3-13(11-18-6-1)12-23-16-14-4-5-15(16)22-10-9-21(14)17-19-7-2-8-20-17/h1-3,6-8,11,14-16H,4-5,9-10,12H2/t14-,15-,16-/m0/s1
InChIKeySUEUNXDYUARHSC-JYJNAYRXSA-N
MW312.37 g/mol
LogP1.82
Rot. Bonds4

About (1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane

(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane (PubChem CID 124525815) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane
PubChem CID124525815
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESc1cnc(N2CCO[C@H]3CC[C@H]2[C@@H]3OCc2cccnc2)nc1
InChIInChI=1S/C17H20N4O2/c1-3-13(11-18-6-1)12-23-16-14-4-5-15(16)22-10-9-21(14)17-19-7-2-8-20-17/h1-3,6-8,11,14-16H,4-5,9-10,12H2/t14-,15-,16-/m0/s1
InChIKeySUEUNXDYUARHSC-JYJNAYRXSA-N
XLogP1.82
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4aR,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133144872
(1S,6S,9R)-9-(pyridin-4-ylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124801569
oxan-4-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131662729
(1S,6S,9R)-N,N-dimethyl-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide
CID 98812239
furan-2-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131648889
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131651705
9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155841529
(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131679834
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461237
(5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98812187
9-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131655311
(5-methylthiadiazol-4-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131679884

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane (CID 124525815) is (1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane is c1cnc(N2CCO[C@H]3CC[C@H]2[C@@H]3OCc2cccnc2)nc1.
What is the InChIKey of (1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane?
The InChIKey is SUEUNXDYUARHSC-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-3-13(11-18-6-1)12-23-16-14-4-5-15(16)22-10-9-21(14)17-19-7-2-8-20-17/h1-3,6-8,11,14-16H,4-5,9-10,12H2/t14-,15-,16-/m0/s1.
What are the key properties of (1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane?
(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane has a molecular weight of 312.37 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 124525815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).