(1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane

C19H25N3O3 — CID 98812267

IUPAC(1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCc1noc(C)c1CN1CCO[C@H]2CC[C@H]1[C@H]2OCc1ccncc1
InChIInChI=1S/C19H25N3O3/c1-13-16(14(2)25-21-13)11-22-9-10-23-18-4-3-17(22)19(18)24-12-15-5-7-20-8-6-15/h5-8,17-19H,3-4,9-12H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyGFWWEDRUHWMYQF-GBESFXJTSA-N
MW343.43 g/mol
LogP2.64
Rot. Bonds5

About (1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane

(1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane (PubChem CID 98812267) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
PubChem CID98812267
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCc1noc(C)c1CN1CCO[C@H]2CC[C@H]1[C@H]2OCc1ccncc1
InChIInChI=1S/C19H25N3O3/c1-13-16(14(2)25-21-13)11-22-9-10-23-18-4-3-17(22)19(18)24-12-15-5-7-20-8-6-15/h5-8,17-19H,3-4,9-12H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyGFWWEDRUHWMYQF-GBESFXJTSA-N
XLogP2.64
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane with MolForge

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Related Compounds

(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365603
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131653284
5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131641962
(1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124831413
5-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131653263
(1S,6S,9R)-9-(pyridin-4-ylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124801569
5-(furan-3-ylmethyl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155854612
5-[(1-methylpyrazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842038
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365870
4-[[(4R,4aR,7aR)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124790842
(4aR,7S,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124809258
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131651705

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane (CID 98812267) is (1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane is Cc1noc(C)c1CN1CCO[C@H]2CC[C@H]1[C@H]2OCc1ccncc1.
What is the InChIKey of (1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane?
The InChIKey is GFWWEDRUHWMYQF-GBESFXJTSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-16(14(2)25-21-13)11-22-9-10-23-18-4-3-17(22)19(18)24-12-15-5-7-20-8-6-15/h5-8,17-19H,3-4,9-12H2,1-2H3/t17-,18-,19+/m0/s1.
What are the key properties of (1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane?
(1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane has a molecular weight of 343.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 98812267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).