1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C23H26N4O6 — CID 46818127

IUPAC1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)c1=O
InChIInChI=1S/C23H26N4O6/c1-3-9-25-21(29)26(10-4-2)23(31)27(22(25)30)15-20(28)24-11-5-6-17(24)16-7-8-18-19(14-16)33-13-12-32-18/h3-4,7-8,14,17H,1-2,5-6,9-13,15H2
InChIKeyKVUCFVUUZHPXIN-UHFFFAOYSA-N
MW454.48 g/mol
LogP0.68
Rot. Bonds7

About 1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 46818127) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID46818127
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)c1=O
InChIInChI=1S/C23H26N4O6/c1-3-9-25-21(29)26(10-4-2)23(31)27(22(25)30)15-20(28)24-11-5-6-17(24)16-7-8-18-19(14-16)33-13-12-32-18/h3-4,7-8,14,17H,1-2,5-6,9-13,15H2
InChIKeyKVUCFVUUZHPXIN-UHFFFAOYSA-N
XLogP0.68
TPSA104.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 95603142
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 35610352
1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
CID 41218778
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 94112101
3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 41236885
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
1-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9392324
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 100838850
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78807045
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 25356663
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 17477504

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 46818127) is 1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)c1=O.
What is the InChIKey of 1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is KVUCFVUUZHPXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-3-9-25-21(29)26(10-4-2)23(31)27(22(25)30)15-20(28)24-11-5-6-17(24)16-7-8-18-19(14-16)33-13-12-32-18/h3-4,7-8,14,17H,1-2,5-6,9-13,15H2.
What are the key properties of 1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 454.48 g/mol, XLogP of 0.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 46818127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).