8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C20H25N3O3 — CID 110494021

IUPAC8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(/C=C/C(=O)N2CCC3(CC2)NC(=O)N(C(C)C)C3=O)cc1
InChIInChI=1S/C20H25N3O3/c1-14(2)23-18(25)20(21-19(23)26)10-12-22(13-11-20)17(24)9-8-16-6-4-15(3)5-7-16/h4-9,14H,10-13H2,1-3H3,(H,21,26)/b9-8+
InChIKeyPKYVGYRWNGCLGZ-CMDGGOBGSA-N
MW355.44 g/mol
LogP2.33
Rot. Bonds3

About 8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110494021) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110494021
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(/C=C/C(=O)N2CCC3(CC2)NC(=O)N(C(C)C)C3=O)cc1
InChIInChI=1S/C20H25N3O3/c1-14(2)23-18(25)20(21-19(23)26)10-12-22(13-11-20)17(24)9-8-16-6-4-15(3)5-7-16/h4-9,14H,10-13H2,1-3H3,(H,21,26)/b9-8+
InChIKeyPKYVGYRWNGCLGZ-CMDGGOBGSA-N
XLogP2.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494014
8-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494076
8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494063
8-[2-(4-bromophenyl)acetyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494059
8-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494007
(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 82365922
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
8-[2-(4-ethylphenoxy)acetyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110493997
8-(2-chloropyridine-4-carbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494071
3-propan-2-yl-8-[2-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494060

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110494021) is 8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccc(/C=C/C(=O)N2CCC3(CC2)NC(=O)N(C(C)C)C3=O)cc1.
What is the InChIKey of 8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is PKYVGYRWNGCLGZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14(2)23-18(25)20(21-19(23)26)10-12-22(13-11-20)17(24)9-8-16-6-4-15(3)5-7-16/h4-9,14H,10-13H2,1-3H3,(H,21,26)/b9-8+.
What are the key properties of 8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 355.44 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110494021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).