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

C26H27N4O3+ — CID 2019941

IUPAC(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1C[C@@H](c2ccccc2)Cc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ncc21
InChIInChI=1S/C26H26N4O3/c31-23-14-20(19-4-2-1-3-5-19)13-22-21(23)15-27-26(28-22)30-10-8-29(9-11-30)16-18-6-7-24-25(12-18)33-17-32-24/h1-7,12,15,20H,8-11,13-14,16-17H2/p+1/t20-/m0/s1
InChIKeyAHTIEZJBCDPHQV-FQEVSTJZSA-O
MW443.53 g/mol
LogP2.02
Rot. Bonds4

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

(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 2019941) has the molecular formula C26H27N4O3+ and a molecular weight of 443.53 g/mol. Its IUPAC name is (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID2019941
Molecular FormulaC26H27N4O3+
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1C[C@@H](c2ccccc2)Cc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ncc21
InChIInChI=1S/C26H26N4O3/c31-23-14-20(19-4-2-1-3-5-19)13-22-21(23)15-27-26(28-22)30-10-8-29(9-11-30)16-18-6-7-24-25(12-18)33-17-32-24/h1-7,12,15,20H,8-11,13-14,16-17H2/p+1/t20-/m0/s1
InChIKeyAHTIEZJBCDPHQV-FQEVSTJZSA-O
XLogP2.02
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 7247857
(7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 2035840
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
(7R)-7-(3,5-difluorophenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 28629706
2-(3,5-dimethylpiperidin-1-yl)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 664565
4-[7-(4-methylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
CID 16566970
7-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 3162746
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
CID 2530849
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135703914

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one (CID 2019941) is (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one is O=C1C[C@@H](c2ccccc2)Cc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ncc21.
What is the InChIKey of (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is AHTIEZJBCDPHQV-FQEVSTJZSA-O. The full InChI is InChI=1S/C26H26N4O3/c31-23-14-20(19-4-2-1-3-5-19)13-22-21(23)15-27-26(28-22)30-10-8-29(9-11-30)16-18-6-7-24-25(12-18)33-17-32-24/h1-7,12,15,20H,8-11,13-14,16-17H2/p+1/t20-/m0/s1.
What are the key properties of (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 443.53 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 2019941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).