(7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one

C24H25N4O3S+ — CID 2026060

IUPAC(7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1C[C@H](c2cccs2)Cc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ncc21
InChIInChI=1S/C24H24N4O3S/c29-20-12-17(23-2-1-9-32-23)11-19-18(20)13-25-24(26-19)28-7-5-27(6-8-28)14-16-3-4-21-22(10-16)31-15-30-21/h1-4,9-10,13,17H,5-8,11-12,14-15H2/p+1/t17-/m1/s1
InChIKeyQNGBYPTUMIAJPT-QGZVFWFLSA-O
MW449.56 g/mol
LogP2.08
Rot. Bonds4

About (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one

(7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 2026060) has the molecular formula C24H25N4O3S+ and a molecular weight of 449.56 g/mol. Its IUPAC name is (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID2026060
Molecular FormulaC24H25N4O3S+
Molecular Weight449.56 g/mol
Exact Mass449.16
IUPAC Name(7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1C[C@H](c2cccs2)Cc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ncc21
InChIInChI=1S/C24H24N4O3S/c29-20-12-17(23-2-1-9-32-23)11-19-18(20)13-25-24(26-19)28-7-5-27(6-8-28)14-16-3-4-21-22(10-16)31-15-30-21/h1-4,9-10,13,17H,5-8,11-12,14-15H2/p+1/t17-/m1/s1
InChIKeyQNGBYPTUMIAJPT-QGZVFWFLSA-O
XLogP2.08
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 2019941
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 2991774
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 2030205
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 7247857
4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 43902948
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
(7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 2035840
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135703914
7-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 3162746
(7R)-7-(3-chlorophenyl)-2-morpholin-4-yl-7,8-dihydro-6H-quinazolin-5-one
CID 7174856
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium
CID 8924305
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide
CID 51625360

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one (CID 2026060) is (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one is O=C1C[C@H](c2cccs2)Cc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ncc21.
What is the InChIKey of (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is QNGBYPTUMIAJPT-QGZVFWFLSA-O. The full InChI is InChI=1S/C24H24N4O3S/c29-20-12-17(23-2-1-9-32-23)11-19-18(20)13-25-24(26-19)28-7-5-27(6-8-28)14-16-3-4-21-22(10-16)31-15-30-21/h1-4,9-10,13,17H,5-8,11-12,14-15H2/p+1/t17-/m1/s1.
What are the key properties of (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
(7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 449.56 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 2026060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).