1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one

C26H29N3O3S — CID 3835086

IUPAC1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one
SMILESO=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)C1CC(=O)N(c3ccccc3)C1)C2
InChIInChI=1S/C26H29N3O3S/c30-23(7-6-20-8-15-33-18-20)27-12-9-26(10-13-27)11-14-28(19-26)25(32)21-16-24(31)29(17-21)22-4-2-1-3-5-22/h1-8,15,18,21H,9-14,16-17,19H2
InChIKeyGJXZTBLWNWYYDI-UHFFFAOYSA-N
MW463.60 g/mol
LogP3.66
Rot. Bonds4

About 1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one

1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one (PubChem CID 3835086) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one
PubChem CID3835086
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one
SMILESO=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)C1CC(=O)N(c3ccccc3)C1)C2
InChIInChI=1S/C26H29N3O3S/c30-23(7-6-20-8-15-33-18-20)27-12-9-26(10-13-27)11-14-28(19-26)25(32)21-16-24(31)29(17-21)22-4-2-1-3-5-22/h1-8,15,18,21H,9-14,16-17,19H2
InChIKeyGJXZTBLWNWYYDI-UHFFFAOYSA-N
XLogP3.66
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3320926
N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 74227488
[(1R)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl] acetate
CID 74224421
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3447081
2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 3727010
2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide
CID 74228192
N-(2,4-dimethylphenyl)-2-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 5000469
4-[2-oxo-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]-2H-phthalazin-1-one
CID 6242861
1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3871671
(4R)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 9350587
(4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one
CID 74225181

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one (CID 3835086) is 1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one is O=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)C1CC(=O)N(c3ccccc3)C1)C2.
What is the InChIKey of 1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one?
The InChIKey is GJXZTBLWNWYYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c30-23(7-6-20-8-15-33-18-20)27-12-9-26(10-13-27)11-14-28(19-26)25(32)21-16-24(31)29(17-21)22-4-2-1-3-5-22/h1-8,15,18,21H,9-14,16-17,19H2.
What are the key properties of 1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one?
1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one has a molecular weight of 463.60 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 3835086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).