2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C23H29N3O3+2 — CID 7123197

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCCc2ccccc21
InChIInChI=1S/C23H27N3O3/c27-23(26-9-3-5-19-4-1-2-6-20(19)26)16-25-12-10-24(11-13-25)15-18-7-8-21-22(14-18)29-17-28-21/h1-2,4,6-8,14H,3,5,9-13,15-17H2/p+2
InChIKeyKKSDTWKFQKRZNZ-UHFFFAOYSA-P
MW395.50 g/mol
LogP-0.32
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 7123197) has the molecular formula C23H29N3O3+2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID7123197
Molecular FormulaC23H29N3O3+2
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCCc2ccccc21
InChIInChI=1S/C23H27N3O3/c27-23(26-9-3-5-19-4-1-2-6-20(19)26)16-25-12-10-24(11-13-25)15-18-7-8-21-22(14-18)29-17-28-21/h1-2,4,6-8,14H,3,5,9-13,15-17H2/p+2
InChIKeyKKSDTWKFQKRZNZ-UHFFFAOYSA-P
XLogP-0.32
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761
2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 109007346
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 51842263
2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110857070
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 78808593
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8659330
1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone
CID 2351757
1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one
CID 9171334
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
N-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]acetamide
CID 113132893

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 7123197) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCCc2ccccc21.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is KKSDTWKFQKRZNZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H27N3O3/c27-23(26-9-3-5-19-4-1-2-6-20(19)26)16-25-12-10-24(11-13-25)15-18-7-8-21-22(14-18)29-17-28-21/h1-2,4,6-8,14H,3,5,9-13,15-17H2/p+2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 395.50 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 7123197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).