3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione

C24H26N4O5 — CID 3241880

IUPAC3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
SMILESO=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H26N4O5/c29-22(6-3-9-28-23(30)18-4-1-2-5-19(18)25-24(28)31)27-12-10-26(11-13-27)15-17-7-8-20-21(14-17)33-16-32-20/h1-2,4-5,7-8,14H,3,6,9-13,15-16H2,(H,25,31)
InChIKeyBGKDZBFNLCZURF-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.54
Rot. Bonds6

About 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione

3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione (PubChem CID 3241880) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
PubChem CID3241880
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
SMILESO=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H26N4O5/c29-22(6-3-9-28-23(30)18-4-1-2-5-19(18)25-24(28)31)27-12-10-26(11-13-27)15-17-7-8-20-21(14-17)33-16-32-20/h1-2,4-5,7-8,14H,3,6,9-13,15-16H2,(H,25,31)
InChIKeyBGKDZBFNLCZURF-UHFFFAOYSA-N
XLogP1.54
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 113195201
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 3541728
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,2,3-benzotriazin-4-one
CID 4595626
3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 4905579
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
N-(1,3-benzodioxol-5-yl)-6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamide
CID 4904247
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one
CID 45494575
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622
4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one
CID 3990370
3-(3-morpholin-4-yl-3-oxopropyl)-1H-quinazoline-2,4-dione
CID 4910902
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 13369901

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione (CID 3241880) is 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione is O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione?
The InChIKey is BGKDZBFNLCZURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c29-22(6-3-9-28-23(30)18-4-1-2-5-19(18)25-24(28)31)27-12-10-26(11-13-27)15-17-7-8-20-21(14-17)33-16-32-20/h1-2,4-5,7-8,14H,3,6,9-13,15-16H2,(H,25,31).
What are the key properties of 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione?
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione has a molecular weight of 450.50 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3241880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).