(1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C17H23N3O2 — CID 98779831

IUPAC(1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]1O2
InChIInChI=1S/C17H23N3O2/c21-17(19-8-12-4-5-12)15-7-14-10-20(11-16(15)22-14)9-13-3-1-2-6-18-13/h1-3,6,12,14-16H,4-5,7-11H2,(H,19,21)/t14-,15+,16+/m0/s1
InChIKeyWZTUAIHCKFNPNF-ARFHVFGLSA-N
MW301.39 g/mol
LogP1.20
Rot. Bonds5

About (1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 98779831) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID98779831
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]1O2
InChIInChI=1S/C17H23N3O2/c21-17(19-8-12-4-5-12)15-7-14-10-20(11-16(15)22-14)9-13-3-1-2-6-18-13/h1-3,6,12,14-16H,4-5,7-11H2,(H,19,21)/t14-,15+,16+/m0/s1
InChIKeyWZTUAIHCKFNPNF-ARFHVFGLSA-N
XLogP1.20
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pyridin-2-ylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131663587
(1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779847
N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131641103
(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458034
2-[(2R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(oxan-4-ylmethyl)acetamide
CID 97482739
2-[(2S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(oxan-4-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 171693443
(1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780019
(1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780052
N-(cyclopropylmethyl)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131658010
(1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133140838
(1R,5S,6R)-N-(furan-2-ylmethyl)-3-[(6-methyl-2-pyridinyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780452
2-[(3aR,7S,7aS)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide
CID 97379887

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 98779831) is (1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(NCC1CC1)[C@@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]1O2.
What is the InChIKey of (1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is WZTUAIHCKFNPNF-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-17(19-8-12-4-5-12)15-7-14-10-20(11-16(15)22-14)9-13-3-1-2-6-18-13/h1-3,6,12,14-16H,4-5,7-11H2,(H,19,21)/t14-,15+,16+/m0/s1.
What are the key properties of (1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 98779831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).