(E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide

C36H38N8O5 — CID 158569794

IUPAC(E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CC(OCc3ccncc3)C2)cn1.Nc1ccc(/C=C/C(=O)N2CC(OCc3ccncc3)C2)cn1
InChIInChI=1S/C19H20N4O3.C17H18N4O2/c1-14(24)22-18-4-2-15(10-21-18)3-5-19(25)23-11-17(12-23)26-13-16-6-8-20-9-7-16;18-16-3-1-13(9-20-16)2-4-17(22)21-10-15(11-21)23-12-14-5-7-19-8-6-14/h2-10,17H,11-13H2,1H3,(H,21,22,24);1-9,15H,10-12H2,(H2,18,20)/b5-3+;4-2+
InChIKeyHRXZEZPOZTWQMJ-CSLKWDFPSA-N
MW662.75 g/mol
LogP3.38
Rot. Bonds11

About (E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide

(E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide (PubChem CID 158569794) has the molecular formula C36H38N8O5 and a molecular weight of 662.75 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide
PubChem CID158569794
Molecular FormulaC36H38N8O5
Molecular Weight662.75 g/mol
Exact Mass662.30
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CC(OCc3ccncc3)C2)cn1.Nc1ccc(/C=C/C(=O)N2CC(OCc3ccncc3)C2)cn1
InChIInChI=1S/C19H20N4O3.C17H18N4O2/c1-14(24)22-18-4-2-15(10-21-18)3-5-19(25)23-11-17(12-23)26-13-16-6-8-20-9-7-16;18-16-3-1-13(9-20-16)2-4-17(22)21-10-15(11-21)23-12-14-5-7-19-8-6-14/h2-10,17H,11-13H2,1H3,(H,21,22,24);1-9,15H,10-12H2,(H2,18,20)/b5-3+;4-2+
InChIKeyHRXZEZPOZTWQMJ-CSLKWDFPSA-N
XLogP3.38
TPSA165.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.75
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

N-[5-[3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-2-pyridinyl]-2-pyridin-4-ylacetamide
CID 123401535
methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
CID 86754877
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone
CID 166301910
N-[5-[(E)-2-(6-formamido-3-pyridinyl)ethenyl]-2-pyridinyl]acetamide
CID 134421519
5-[(E)-3-methyliminobut-1-enyl]pyridin-2-amine
CID 123864550
4-methyl-1-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pentan-1-one
CID 131692918
tert-butyl 4-[(6-amino-3-pyridinyl)methoxy]piperidine-1-carboxylate
CID 141417890
5-methyl-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide
CID 118261011
(E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31370423
2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120990016
(E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
CID 90061188

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide (CID 158569794) is (E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)N2CC(OCc3ccncc3)C2)cn1.Nc1ccc(/C=C/C(=O)N2CC(OCc3ccncc3)C2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide?
The InChIKey is HRXZEZPOZTWQMJ-CSLKWDFPSA-N. The full InChI is InChI=1S/C19H20N4O3.C17H18N4O2/c1-14(24)22-18-4-2-15(10-21-18)3-5-19(25)23-11-17(12-23)26-13-16-6-8-20-9-7-16;18-16-3-1-13(9-20-16)2-4-17(22)21-10-15(11-21)23-12-14-5-7-19-8-6-14/h2-10,17H,11-13H2,1H3,(H,21,22,24);1-9,15H,10-12H2,(H2,18,20)/b5-3+;4-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide?
(E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide has a molecular weight of 662.75 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-1-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-2-en-1-one;N-[5-[(E)-3-oxo-3-[3-(pyridin-4-ylmethoxy)azetidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 158569794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).