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

C25H26N4O3S — CID 6242861

IUPAC4-[2-oxo-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]-2H-phthalazin-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCC2(CC1)CCN(C(=O)Cc1n[nH]c(=O)c3ccccc13)C2
InChIInChI=1S/C25H26N4O3S/c30-22(6-5-18-7-14-33-16-18)28-11-8-25(9-12-28)10-13-29(17-25)23(31)15-21-19-3-1-2-4-20(19)24(32)27-26-21/h1-7,14,16H,8-13,15,17H2,(H,27,32)/b6-5+
InChIKeyAJMFWBRSNWPDDA-AATRIKPKSA-N
MW462.58 g/mol
LogP3.08
Rot. Bonds4

About 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

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 (PubChem CID 6242861) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-oxo-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]-2H-phthalazin-1-one
PubChem CID6242861
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name4-[2-oxo-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]-2H-phthalazin-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCC2(CC1)CCN(C(=O)Cc1n[nH]c(=O)c3ccccc13)C2
InChIInChI=1S/C25H26N4O3S/c30-22(6-5-18-7-14-33-16-18)28-11-8-25(9-12-28)10-13-29(17-25)23(31)15-21-19-3-1-2-4-20(19)24(32)27-26-21/h1-7,14,16H,8-13,15,17H2,(H,27,32)/b6-5+
InChIKeyAJMFWBRSNWPDDA-AATRIKPKSA-N
XLogP3.08
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[2-(5-pyridin-2-ylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 4993671
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
1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3447081
1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3871671
1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one
CID 3835086
(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
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
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
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one
CID 6078699
ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
CID 2678381
4-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 166196668

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(/C=C/c1ccsc1)N1CCC2(CC1)CCN(C(=O)Cc1n[nH]c(=O)c3ccccc13)C2.
What is the InChIKey of 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?
The InChIKey is AJMFWBRSNWPDDA-AATRIKPKSA-N. The full InChI is InChI=1S/C25H26N4O3S/c30-22(6-5-18-7-14-33-16-18)28-11-8-25(9-12-28)10-13-29(17-25)23(31)15-21-19-3-1-2-4-20(19)24(32)27-26-21/h1-7,14,16H,8-13,15,17H2,(H,27,32)/b6-5+.
What are the key properties of 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?
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 has a molecular weight of 462.58 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6242861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).