(E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide

C22H25N3O — CID 162501692

IUPAC(E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCC1C2CN(Cc3ccccc3)CC12
InChIInChI=1S/C22H25N3O/c26-22(9-8-17-7-4-11-23-13-17)24-12-10-19-20-15-25(16-21(19)20)14-18-5-2-1-3-6-18/h1-9,11,13,19-21H,10,12,14-16H2,(H,24,26)/b9-8+
InChIKeyOBHGTYZIIOPCBI-CMDGGOBGSA-N
MW347.46 g/mol
LogP2.98
Rot. Bonds7

About (E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 162501692) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID162501692
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCC1C2CN(Cc3ccccc3)CC12
InChIInChI=1S/C22H25N3O/c26-22(9-8-17-7-4-11-23-13-17)24-12-10-19-20-15-25(16-21(19)20)14-18-5-2-1-3-6-18/h1-9,11,13,19-21H,10,12,14-16H2,(H,24,26)/b9-8+
InChIKeyOBHGTYZIIOPCBI-CMDGGOBGSA-N
XLogP2.98
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-pyrimidin-4-yl-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide
CID 146836451
(E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501547
(E)-N-[2-(3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501818
(E)-N-[2-[3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501822
(E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502119
(E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501658
(E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide
CID 162501607
(E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501654
(E)-N-[2-[3-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502118
(E)-N-[2-[3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501541
N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 54406074
(E)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 10150273

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide (CID 162501692) is (E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCC1C2CN(Cc3ccccc3)CC12.
What is the InChIKey of (E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is OBHGTYZIIOPCBI-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H25N3O/c26-22(9-8-17-7-4-11-23-13-17)24-12-10-19-20-15-25(16-21(19)20)14-18-5-2-1-3-6-18/h1-9,11,13,19-21H,10,12,14-16H2,(H,24,26)/b9-8+.
What are the key properties of (E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 347.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 162501692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).