[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C23H21N3O3 — CID 109234647

IUPAC[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cncc(NCc2ccc3c(c2)OCO3)c1)N1CCc2ccccc2C1
InChIInChI=1S/C23H21N3O3/c27-23(26-8-7-17-3-1-2-4-18(17)14-26)19-10-20(13-24-12-19)25-11-16-5-6-21-22(9-16)29-15-28-21/h1-6,9-10,12-13,25H,7-8,11,14-15H2
InChIKeyMSUQVWVWRPIVHI-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.62
Rot. Bonds4

About [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109234647) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109234647
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cncc(NCc2ccc3c(c2)OCO3)c1)N1CCc2ccccc2C1
InChIInChI=1S/C23H21N3O3/c27-23(26-8-7-17-3-1-2-4-18(17)14-26)19-10-20(13-24-12-19)25-11-16-5-6-21-22(9-16)29-15-28-21/h1-6,9-10,12-13,25H,7-8,11,14-15H2
InChIKeyMSUQVWVWRPIVHI-UHFFFAOYSA-N
XLogP3.62
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-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

4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230730
3,4-dihydro-1H-isoquinolin-2-yl-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone
CID 109235348
[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109120358
[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109234661
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109136651
5-(1,3-benzodioxol-5-ylmethylamino)-N-(2-chlorophenyl)pyridine-3-carboxamide
CID 109234686
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109258276
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571
[5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 45160032
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
[5-(2,6-difluoroanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109236119

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109234647) is [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cncc(NCc2ccc3c(c2)OCO3)c1)N1CCc2ccccc2C1.
What is the InChIKey of [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MSUQVWVWRPIVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c27-23(26-8-7-17-3-1-2-4-18(17)14-26)19-10-20(13-24-12-19)25-11-16-5-6-21-22(9-16)29-15-28-21/h1-6,9-10,12-13,25H,7-8,11,14-15H2.
What are the key properties of [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 387.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109234647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).