(E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one

C18H26N2O2S — CID 97486741

IUPAC(E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCN1C[C@H](COC)[C@]2(CCN(C(=O)/C=C/c3cccs3)C2)C1
InChIInChI=1S/C18H26N2O2S/c1-3-19-11-15(12-22-2)18(13-19)8-9-20(14-18)17(21)7-6-16-5-4-10-23-16/h4-7,10,15H,3,8-9,11-14H2,1-2H3/b7-6+/t15-,18-/m1/s1
InChIKeyWFOUFZBOGCHYEN-YOBDTOFLSA-N
MW334.48 g/mol
LogP2.58
Rot. Bonds5

About (E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 97486741) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is (E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID97486741
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name(E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCN1C[C@H](COC)[C@]2(CCN(C(=O)/C=C/c3cccs3)C2)C1
InChIInChI=1S/C18H26N2O2S/c1-3-19-11-15(12-22-2)18(13-19)8-9-20(14-18)17(21)7-6-16-5-4-10-23-16/h4-7,10,15H,3,8-9,11-14H2,1-2H3/b7-6+/t15-,18-/m1/s1
InChIKeyWFOUFZBOGCHYEN-YOBDTOFLSA-N
XLogP2.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97477637
2-(dimethylamino)-1-[4-(methoxymethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 131678281
(E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 124990336
(E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97368988
furan-3-yl-[4-(methoxymethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 133140726
(4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone
CID 124789178
[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155830989
(5S,9S)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane
CID 124820197
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851278
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone
CID 97484929
(4S,5R)-2-ethyl-7-(furan-3-ylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97486934

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 97486741) is (E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one is CCN1C[C@H](COC)[C@]2(CCN(C(=O)/C=C/c3cccs3)C2)C1.
What is the InChIKey of (E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is WFOUFZBOGCHYEN-YOBDTOFLSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-3-19-11-15(12-22-2)18(13-19)8-9-20(14-18)17(21)7-6-16-5-4-10-23-16/h4-7,10,15H,3,8-9,11-14H2,1-2H3/b7-6+/t15-,18-/m1/s1.
What are the key properties of (E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 334.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 97486741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).