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

C21H24N4O3 — CID 7247857

IUPAC(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESC[C@@H]1CC(=O)c2cnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2C1
InChIInChI=1S/C21H24N4O3/c1-14-8-17-16(18(26)9-14)11-22-21(23-17)25-6-4-24(5-7-25)12-15-2-3-19-20(10-15)28-13-27-19/h2-3,10-11,14H,4-9,12-13H2,1H3/t14-/m0/s1
InChIKeyFWRRIXPJVYDZPU-AWEZNQCLSA-N
MW380.45 g/mol
LogP2.29
Rot. Bonds3

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

(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 7247857) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID7247857
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESC[C@@H]1CC(=O)c2cnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2C1
InChIInChI=1S/C21H24N4O3/c1-14-8-17-16(18(26)9-14)11-22-21(23-17)25-6-4-24(5-7-25)12-15-2-3-19-20(10-15)28-13-27-19/h2-3,10-11,14H,4-9,12-13H2,1H3/t14-/m0/s1
InChIKeyFWRRIXPJVYDZPU-AWEZNQCLSA-N
XLogP2.29
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 2019941
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone
CID 95111924
(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
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
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
(7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 28990578
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-butyl-N-methylpyrimidin-4-amine
CID 112898084
N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 117083810
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 112886405
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112887623

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 7247857) is (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one is C[C@@H]1CC(=O)c2cnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2C1.
What is the InChIKey of (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is FWRRIXPJVYDZPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-8-17-16(18(26)9-14)11-22-21(23-17)25-6-4-24(5-7-25)12-15-2-3-19-20(10-15)28-13-27-19/h2-3,10-11,14H,4-9,12-13H2,1H3/t14-/m0/s1.
What are the key properties of (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 380.45 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 7247857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).