2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one

C26H24N4O3 — CID 122175178

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1-c1ccccc1
InChIInChI=1S/C26H24N4O3/c31-25-21-8-4-5-9-22(21)27-26(30(25)20-6-2-1-3-7-20)29-14-12-28(13-15-29)17-19-10-11-23-24(16-19)33-18-32-23/h1-11,16H,12-15,17-18H2
InChIKeyQBCLKMFULAPDLE-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.44
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one (PubChem CID 122175178) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one
PubChem CID122175178
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1-c1ccccc1
InChIInChI=1S/C26H24N4O3/c31-25-21-8-4-5-9-22(21)27-26(30(25)20-6-2-1-3-7-20)29-14-12-28(13-15-29)17-19-10-11-23-24(16-19)33-18-32-23/h1-11,16H,12-15,17-18H2
InChIKeyQBCLKMFULAPDLE-UHFFFAOYSA-N
XLogP3.44
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
CID 8023046
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline
CID 46087739
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
CID 16812294
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736270
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 17463018
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,2,3-benzotriazin-4-one
CID 4595626

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one (CID 122175178) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one is O=c1c2ccccc2nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1-c1ccccc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one?
The InChIKey is QBCLKMFULAPDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-25-21-8-4-5-9-22(21)27-26(30(25)20-6-2-1-3-7-20)29-14-12-28(13-15-29)17-19-10-11-23-24(16-19)33-18-32-23/h1-11,16H,12-15,17-18H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one has a molecular weight of 440.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 122175178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).