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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).