[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone

C28H25ClN3O3+ — CID 4750097

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone
SMILESO=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H24ClN3O3/c29-23-7-3-1-6-21(23)25-16-22(20-5-2-4-8-24(20)30-25)28(33)32-13-11-31(12-14-32)17-19-9-10-26-27(15-19)35-18-34-26/h1-10,15-16H,11-14,17-18H2/p+1
InChIKeyVANVBHCDDSNVCD-UHFFFAOYSA-O
MW486.98 g/mol
LogP3.82
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone (PubChem CID 4750097) has the molecular formula C28H25ClN3O3+ and a molecular weight of 486.98 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone
PubChem CID4750097
Molecular FormulaC28H25ClN3O3+
Molecular Weight486.98 g/mol
Exact Mass486.16
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone
SMILESO=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H24ClN3O3/c29-23-7-3-1-6-21(23)25-16-22(20-5-2-4-8-24(20)30-25)28(33)32-13-11-31(12-14-32)17-19-9-10-26-27(15-19)35-18-34-26/h1-10,15-16H,11-14,17-18H2/p+1
InChIKeyVANVBHCDDSNVCD-UHFFFAOYSA-O
XLogP3.82
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone
CID 4748037
[2-(2-chlorophenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1023295
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
CID 2530849
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2103069
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4586470
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline
CID 4523891
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one
CID 2541056
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 2079949
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556
[2-(2-chlorophenyl)-6-methylquinolin-4-yl]-morpholin-4-ylmethanone
CID 42749654
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3318786

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone (CID 4750097) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone is O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone?
The InChIKey is VANVBHCDDSNVCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24ClN3O3/c29-23-7-3-1-6-21(23)25-16-22(20-5-2-4-8-24(20)30-25)28(33)32-13-11-31(12-14-32)17-19-9-10-26-27(15-19)35-18-34-26/h1-10,15-16H,11-14,17-18H2/p+1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone has a molecular weight of 486.98 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 4750097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).