(4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C29H32N3O5S+ — CID 2375822

IUPAC(4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C29H31N3O5S/c33-29(31-14-12-30(13-15-31)20-22-6-2-1-3-7-22)26-18-23-8-4-5-9-24(23)21-32(26)38(34,35)25-10-11-27-28(19-25)37-17-16-36-27/h1-11,19,26H,12-18,20-21H2/p+1/t26-/m1/s1
InChIKeyZINICTBKMQJZOD-AREMUKBSSA-O
MW534.66 g/mol
LogP1.50
Rot. Bonds5

About (4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone

(4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 2375822) has the molecular formula C29H32N3O5S+ and a molecular weight of 534.66 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID2375822
Molecular FormulaC29H32N3O5S+
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C29H31N3O5S/c33-29(31-14-12-30(13-15-31)20-22-6-2-1-3-7-22)26-18-23-8-4-5-9-24(23)21-32(26)38(34,35)25-10-11-27-28(19-25)37-17-16-36-27/h1-11,19,26H,12-18,20-21H2/p+1/t26-/m1/s1
InChIKeyZINICTBKMQJZOD-AREMUKBSSA-O
XLogP1.50
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 4843821
(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2431660
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22581828
(3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2604016
[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 41063395
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one
CID 2533076
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide
CID 24637551
N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884771
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-phenylazetidine-2-carboxamide
CID 86776166
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008066
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 2375822) is (4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone is O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is ZINICTBKMQJZOD-AREMUKBSSA-O. The full InChI is InChI=1S/C29H31N3O5S/c33-29(31-14-12-30(13-15-31)20-22-6-2-1-3-7-22)26-18-23-8-4-5-9-24(23)21-32(26)38(34,35)25-10-11-27-28(19-25)37-17-16-36-27/h1-11,19,26H,12-18,20-21H2/p+1/t26-/m1/s1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
(4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 534.66 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 2375822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).