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

C17H23N3O2 — CID 98780052

IUPAC(1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H]2CN(CC3CC3)C[C@H]1O2
InChIInChI=1S/C17H23N3O2/c21-17(19-8-13-2-1-5-18-7-13)15-6-14-10-20(9-12-3-4-12)11-16(15)22-14/h1-2,5,7,12,14-16H,3-4,6,8-11H2,(H,19,21)/t14-,15+,16+/m0/s1
InChIKeyIFINGJHKTRBXEC-ARFHVFGLSA-N
MW301.39 g/mol
LogP1.20
Rot. Bonds5

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

(1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 98780052) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID98780052
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H]2CN(CC3CC3)C[C@H]1O2
InChIInChI=1S/C17H23N3O2/c21-17(19-8-13-2-1-5-18-7-13)15-6-14-10-20(9-12-3-4-12)11-16(15)22-14/h1-2,5,7,12,14-16H,3-4,6,8-11H2,(H,19,21)/t14-,15+,16+/m0/s1
InChIKeyIFINGJHKTRBXEC-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

(1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780019
(1R,5S,6R)-3-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124790206
(1S,5R,6S)-3-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155563671
3-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131645815
3-(pyridin-2-ylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131663587
N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131662584
N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155843544
(1S,5R,6R)-N-benzyl-3-ethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140006
(1S,5R,6R)-N-benzyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133143196
N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131641103
(1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779847
(1R,5S,6R)-3-ethyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124830701

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 98780052) is (1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(NCc1cccnc1)[C@@H]1C[C@H]2CN(CC3CC3)C[C@H]1O2.
What is the InChIKey of (1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is IFINGJHKTRBXEC-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-17(19-8-13-2-1-5-18-7-13)15-6-14-10-20(9-12-3-4-12)11-16(15)22-14/h1-2,5,7,12,14-16H,3-4,6,8-11H2,(H,19,21)/t14-,15+,16+/m0/s1.
What are the key properties of (1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-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)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 98780052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).