(E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane

C28H40N2O3 — CID 142362055

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane
SMILESCC.COc1ccc(/C(C)=C/C(=O)N2C=C(C3C[C@H]4CC(C)[C@@H](C3)N4)C=CC2C)cc1OC
InChIInChI=1S/C26H34N2O3.C2H6/c1-16(19-8-9-24(30-4)25(14-19)31-5)11-26(29)28-15-20(7-6-18(28)3)21-12-22-10-17(2)23(13-21)27-22;1-2/h6-9,11,14-15,17-18,21-23,27H,10,12-13H2,1-5H3;1-2H3/b16-11+;/t17?,18?,21?,22-,23-;/m1./s1
InChIKeyJIMTYYNKJCOBIO-VOXCQFKQSA-N
MW452.64 g/mol
LogP5.58
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane

(E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane (PubChem CID 142362055) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane
PubChem CID142362055
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane
SMILESCC.COc1ccc(/C(C)=C/C(=O)N2C=C(C3C[C@H]4CC(C)[C@@H](C3)N4)C=CC2C)cc1OC
InChIInChI=1S/C26H34N2O3.C2H6/c1-16(19-8-9-24(30-4)25(14-19)31-5)11-26(29)28-15-20(7-6-18(28)3)21-12-22-10-17(2)23(13-21)27-22;1-2/h6-9,11,14-15,17-18,21-23,27H,10,12-13H2,1-5H3;1-2H3/b16-11+;/t17?,18?,21?,22-,23-;/m1./s1
InChIKeyJIMTYYNKJCOBIO-VOXCQFKQSA-N
XLogP5.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane with MolForge

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Related Compounds

ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one
CID 145200178
7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone
CID 116575997
3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 70025208
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
(3,4-dimethoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63909017
(3,4-dimethoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662312
(3,4-dimethoxyphenyl)-(4-methylpyrrolidin-3-yl)methanone
CID 116572555
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 116588327
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
CID 170900899
3,4-dimethoxy-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]benzamide
CID 108935524
(E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane
CID 144885280

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane (CID 142362055) is (E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane is CC.COc1ccc(/C(C)=C/C(=O)N2C=C(C3C[C@H]4CC(C)[C@@H](C3)N4)C=CC2C)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane?
The InChIKey is JIMTYYNKJCOBIO-VOXCQFKQSA-N. The full InChI is InChI=1S/C26H34N2O3.C2H6/c1-16(19-8-9-24(30-4)25(14-19)31-5)11-26(29)28-15-20(7-6-18(28)3)21-12-22-10-17(2)23(13-21)27-22;1-2/h6-9,11,14-15,17-18,21-23,27H,10,12-13H2,1-5H3;1-2H3/b16-11+;/t17?,18?,21?,22-,23-;/m1./s1.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane?
(E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane has a molecular weight of 452.64 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-5-[(1S,5R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-pyridin-1-yl]but-2-en-1-one;ethane is sourced from PubChem (CID 142362055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).