3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione

C25H27N3O5 — CID 22429531

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione
SMILESCC1CC(C)CN(C(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)C1
InChIInChI=1S/C25H27N3O5/c1-16-9-17(2)12-26(11-16)23(29)14-27-20-6-4-3-5-19(20)24(30)28(25(27)31)13-18-7-8-21-22(10-18)33-15-32-21/h3-8,10,16-17H,9,11-15H2,1-2H3
InChIKeyZOIMTSBOYWJGHT-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.44
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione

3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione (PubChem CID 22429531) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione
PubChem CID22429531
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione
SMILESCC1CC(C)CN(C(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)C1
InChIInChI=1S/C25H27N3O5/c1-16-9-17(2)12-26(11-16)23(29)14-27-20-6-4-3-5-19(20)24(30)28(25(27)31)13-18-7-8-21-22(10-18)33-15-32-21/h3-8,10,16-17H,9,11-15H2,1-2H3
InChIKeyZOIMTSBOYWJGHT-UHFFFAOYSA-N
XLogP2.44
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide
CID 22429491
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246440
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide
CID 22429743
1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(2-phenylethyl)quinazoline-2,4-dione
CID 7450521
3-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 46247565
3-[1-(2-amino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 15994279
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 51046822
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8659310
N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 46247600
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 98194202
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetamide
CID 7184752
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030627

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione (CID 22429531) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione is CC1CC(C)CN(C(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione?
The InChIKey is ZOIMTSBOYWJGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-16-9-17(2)12-26(11-16)23(29)14-27-20-6-4-3-5-19(20)24(30)28(25(27)31)13-18-7-8-21-22(10-18)33-15-32-21/h3-8,10,16-17H,9,11-15H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione?
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione has a molecular weight of 449.51 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione is sourced from PubChem (CID 22429531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).