1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone

C23H22N2O3 — CID 45248662

IUPAC1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2cccc3cnccc23)C1
InChIInChI=1S/C23H22N2O3/c26-23(16-6-7-21-22(11-16)28-15-27-21)19-5-2-10-25(14-19)13-18-4-1-3-17-12-24-9-8-20(17)18/h1,3-4,6-9,11-12,19H,2,5,10,13-15H2
InChIKeyFVXLGQXTXCJFGL-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.06
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone

1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone (PubChem CID 45248662) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
PubChem CID45248662
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2cccc3cnccc23)C1
InChIInChI=1S/C23H22N2O3/c26-23(16-6-7-21-22(11-16)28-15-27-21)19-5-2-10-25(14-19)13-18-4-1-3-17-12-24-9-8-20(17)18/h1,3-4,6-9,11-12,19H,2,5,10,13-15H2
InChIKeyFVXLGQXTXCJFGL-UHFFFAOYSA-N
XLogP4.06
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-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

(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
CID 125437616
1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 42508881
[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 45170841
1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
CID 26391983
1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 24792971
1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
CID 45210836
1,3-benzodioxol-5-yl-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanone
CID 45187766
cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56707165
(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143678
[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 26316620
6-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]pyrazine-2-carboxamide
CID 95559675
[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 26399109

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone (CID 45248662) is 1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone is O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2cccc3cnccc23)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone?
The InChIKey is FVXLGQXTXCJFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-23(16-6-7-21-22(11-16)28-15-27-21)19-5-2-10-25(14-19)13-18-4-1-3-17-12-24-9-8-20(17)18/h1,3-4,6-9,11-12,19H,2,5,10,13-15H2.
What are the key properties of 1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone?
1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone has a molecular weight of 374.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone is sourced from PubChem (CID 45248662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).