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

C27H32N2O4S — CID 6078699

IUPAC4-(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
SMILESO=C(/C=C/c1ccsc1)N1CCC2(CC1)CCN(C(=O)CCCc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C27H32N2O4S/c30-25(3-1-2-21-4-6-23-24(18-21)33-16-15-32-23)29-14-11-27(20-29)9-12-28(13-10-27)26(31)7-5-22-8-17-34-19-22/h4-8,17-19H,1-3,9-16,20H2/b7-5+
InChIKeyVEAWTXWJTMZROC-FNORWQNLSA-N
MW480.63 g/mol
LogP4.40
Rot. Bonds6

About 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

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 (PubChem CID 6078699) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID6078699
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name4-(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
SMILESO=C(/C=C/c1ccsc1)N1CCC2(CC1)CCN(C(=O)CCCc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C27H32N2O4S/c30-25(3-1-2-21-4-6-23-24(18-21)33-16-15-32-23)29-14-11-27(20-29)9-12-28(13-10-27)26(31)7-5-22-8-17-34-19-22/h4-8,17-19H,1-3,9-16,20H2/b7-5+
InChIKeyVEAWTXWJTMZROC-FNORWQNLSA-N
XLogP4.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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-(2,3-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(/C=C/c1ccsc1)N1CCC2(CC1)CCN(C(=O)CCCc1ccc3c(c1)OCCO3)C2.
What is the InChIKey of 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?
The InChIKey is VEAWTXWJTMZROC-FNORWQNLSA-N. The full InChI is InChI=1S/C27H32N2O4S/c30-25(3-1-2-21-4-6-23-24(18-21)33-16-15-32-23)29-14-11-27(20-29)9-12-28(13-10-27)26(31)7-5-22-8-17-34-19-22/h4-8,17-19H,1-3,9-16,20H2/b7-5+.
What are the key properties of 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?
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 has a molecular weight of 480.63 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6078699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).