3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile

C20H19N3O2 — CID 124784272

IUPAC3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C[C@H]3C[C@H]2C[C@H]3OCc2cccnc2)c1
InChIInChI=1S/C20H19N3O2/c21-10-14-3-1-5-16(7-14)20(24)23-12-17-8-18(23)9-19(17)25-13-15-4-2-6-22-11-15/h1-7,11,17-19H,8-9,12-13H2/t17-,18+,19-/m1/s1
InChIKeyBTHKSZDMAYGRHU-CEXWTWQISA-N
MW333.39 g/mol
LogP2.77
Rot. Bonds4

About 3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile

3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile (PubChem CID 124784272) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile
PubChem CID124784272
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C[C@H]3C[C@H]2C[C@H]3OCc2cccnc2)c1
InChIInChI=1S/C20H19N3O2/c21-10-14-3-1-5-16(7-14)20(24)23-12-17-8-18(23)9-19(17)25-13-15-4-2-6-22-11-15/h1-7,11,17-19H,8-9,12-13H2/t17-,18+,19-/m1/s1
InChIKeyBTHKSZDMAYGRHU-CEXWTWQISA-N
XLogP2.77
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile with MolForge

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Related Compounds

(3-hydroxycyclobutyl)-[5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 131691328
3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile
CID 155901041
3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 11508482
3-hydroxy-1-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 98779521
3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
CID 133143217
N-[2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide
CID 156601654
4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid
CID 98779519
(4-amino-2-methylpiperidin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 122149100
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124691848
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
CID 131701888
(6S)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26137189

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile?
The IUPAC name of 3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile (CID 124784272) is 3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile?
The canonical SMILES for 3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2C[C@H]3C[C@H]2C[C@H]3OCc2cccnc2)c1.
What is the InChIKey of 3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile?
The InChIKey is BTHKSZDMAYGRHU-CEXWTWQISA-N. The full InChI is InChI=1S/C20H19N3O2/c21-10-14-3-1-5-16(7-14)20(24)23-12-17-8-18(23)9-19(17)25-13-15-4-2-6-22-11-15/h1-7,11,17-19H,8-9,12-13H2/t17-,18+,19-/m1/s1.
What are the key properties of 3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile?
3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile has a molecular weight of 333.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile is sourced from PubChem (CID 124784272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).