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

C23H28N3O2P — CID 162501654

IUPAC(E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCP(C)(=O)c1cccc(N2CC3C(CCNC(=O)/C=C/c4cccnc4)C3C2)c1
InChIInChI=1S/C23H28N3O2P/c1-29(2,28)19-7-3-6-18(13-19)26-15-21-20(22(21)16-26)10-12-25-23(27)9-8-17-5-4-11-24-14-17/h3-9,11,13-14,20-22H,10,12,15-16H2,1-2H3,(H,25,27)/b9-8+
InChIKeySTJFFPXZHNIWAL-CMDGGOBGSA-N
MW409.47 g/mol
LogP3.23
Rot. Bonds7

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

(E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 162501654) has the molecular formula C23H28N3O2P and a molecular weight of 409.47 g/mol. Its IUPAC name is (E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID162501654
Molecular FormulaC23H28N3O2P
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name(E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCP(C)(=O)c1cccc(N2CC3C(CCNC(=O)/C=C/c4cccnc4)C3C2)c1
InChIInChI=1S/C23H28N3O2P/c1-29(2,28)19-7-3-6-18(13-19)26-15-21-20(22(21)16-26)10-12-25-23(27)9-8-17-5-4-11-24-14-17/h3-9,11,13-14,20-22H,10,12,15-16H2,1-2H3,(H,25,27)/b9-8+
InChIKeySTJFFPXZHNIWAL-CMDGGOBGSA-N
XLogP3.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-[3-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502118
(E)-N-[2-(3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501818
(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-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501692
(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-[(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)-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-[(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)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502071
(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
(E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502121

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 162501654) is (E)-N-[2-[3-(3-dimethylphosphorylphenyl)-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-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is CP(C)(=O)c1cccc(N2CC3C(CCNC(=O)/C=C/c4cccnc4)C3C2)c1.
What is the InChIKey of (E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is STJFFPXZHNIWAL-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H28N3O2P/c1-29(2,28)19-7-3-6-18(13-19)26-15-21-20(22(21)16-26)10-12-25-23(27)9-8-17-5-4-11-24-14-17/h3-9,11,13-14,20-22H,10,12,15-16H2,1-2H3,(H,25,27)/b9-8+.
What are the key properties of (E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 409.47 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 162501654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).