5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

C27H25N3O5 — CID 2947695

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(Cc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1
InChIInChI=1S/C27H25N3O5/c31-24-27(12-8-20-9-13-28-14-10-20,17-21-6-7-22-23(16-21)35-18-34-22)25(32)30(26(33)29-24)15-11-19-4-2-1-3-5-19/h1-7,9-10,13-14,16H,8,11-12,15,17-18H2,(H,29,31,33)
InChIKeyWSRKMWCLIUIOLB-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.29
Rot. Bonds8

About 5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2947695) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2947695
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(Cc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1
InChIInChI=1S/C27H25N3O5/c31-24-27(12-8-20-9-13-28-14-10-20,17-21-6-7-22-23(16-21)35-18-34-22)25(32)30(26(33)29-24)15-11-19-4-2-1-3-5-19/h1-7,9-10,13-14,16H,8,11-12,15,17-18H2,(H,29,31,33)
InChIKeyWSRKMWCLIUIOLB-UHFFFAOYSA-N
XLogP3.29
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione
CID 86804914
3-(1,3-benzodioxol-5-yl)-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide
CID 46657706
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide
CID 99871295
5-methyl-3-(2-phenylethyl)-5-pyridin-4-ylimidazolidine-2,4-dione
CID 110226505
3-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide
CID 31577649
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3696835
2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 8659323
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6965085
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
CID 1365468
N-(1,3-benzodioxol-5-ylmethyl)-2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 41240654
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 51106618

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2947695) is 5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(CCc2ccncc2)(Cc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is WSRKMWCLIUIOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c31-24-27(12-8-20-9-13-28-14-10-20,17-21-6-7-22-23(16-21)35-18-34-22)25(32)30(26(33)29-24)15-11-19-4-2-1-3-5-19/h1-7,9-10,13-14,16H,8,11-12,15,17-18H2,(H,29,31,33).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 471.51 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2947695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).