[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone

C25H32N2O3 — CID 14577396

IUPAC[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCOc1ccc(OC)c2c1CCN(CC1CCN(C(=O)c3cccc(C)c3)CC1)C2
InChIInChI=1S/C25H32N2O3/c1-18-5-4-6-20(15-18)25(28)27-13-9-19(10-14-27)16-26-12-11-21-22(17-26)24(30-3)8-7-23(21)29-2/h4-8,15,19H,9-14,16-17H2,1-3H3
InChIKeySZRLGHLRUBOKKX-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.92
Rot. Bonds5

About [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone

[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 14577396) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
PubChem CID14577396
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCOc1ccc(OC)c2c1CCN(CC1CCN(C(=O)c3cccc(C)c3)CC1)C2
InChIInChI=1S/C25H32N2O3/c1-18-5-4-6-20(15-18)25(28)27-13-9-19(10-14-27)16-26-12-11-21-22(17-26)24(30-3)8-7-23(21)29-2/h4-8,15,19H,9-14,16-17H2,1-3H3
InChIKeySZRLGHLRUBOKKX-UHFFFAOYSA-N
XLogP3.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone (CID 14577396) is [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone is COc1ccc(OC)c2c1CCN(CC1CCN(C(=O)c3cccc(C)c3)CC1)C2.
What is the InChIKey of [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is SZRLGHLRUBOKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18-5-4-6-20(15-18)25(28)27-13-9-19(10-14-27)16-26-12-11-21-22(17-26)24(30-3)8-7-23(21)29-2/h4-8,15,19H,9-14,16-17H2,1-3H3.
What are the key properties of [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone?
[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 408.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 14577396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).