3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate

C21H27N3O — CID 21154541

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate
SMILESCN1CCN(CC2Cc3ccccc3C(c3ccccc3)=N2)CC1.O
InChIInChI=1S/C21H25N3.H2O/c1-23-11-13-24(14-12-23)16-19-15-18-9-5-6-10-20(18)21(22-19)17-7-3-2-4-8-17;/h2-10,19H,11-16H2,1H3;1H2
InChIKeyXXDDKUJXTCWLGL-UHFFFAOYSA-N
MW337.47 g/mol
LogP1.87
Rot. Bonds3

About 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate

3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate (PubChem CID 21154541) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate
PubChem CID21154541
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate
SMILESCN1CCN(CC2Cc3ccccc3C(c3ccccc3)=N2)CC1.O
InChIInChI=1S/C21H25N3.H2O/c1-23-11-13-24(14-12-23)16-19-15-18-9-5-6-10-20(18)21(22-19)17-7-3-2-4-8-17;/h2-10,19H,11-16H2,1H3;1H2
InChIKeyXXDDKUJXTCWLGL-UHFFFAOYSA-N
XLogP1.87
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate 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-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanamine
CID 3068616
N-methyl-2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanamine;dihydrochloride
CID 3068617
3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18337122
N,N-dimethyl-2-[1-(3-methylphenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine
CID 3068648
N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride
CID 3068653
(3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 90146748
2-[1-(3-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21154554
1-methyl-4-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]piperazine
CID 2923305
2-(2,3-dihydro-1H-indol-2-yl)-4-phenyl-1,2-dihydroquinazoline
CID 70937351
(3S)-3-[[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160935834
1-methyl-4-[3-(2-phenylphenyl)but-2-enyl]piperazine
CID 70595509
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate (CID 21154541) is 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate is CN1CCN(CC2Cc3ccccc3C(c3ccccc3)=N2)CC1.O.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate?
The InChIKey is XXDDKUJXTCWLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3.H2O/c1-23-11-13-24(14-12-23)16-19-15-18-9-5-6-10-20(18)21(22-19)17-7-3-2-4-8-17;/h2-10,19H,11-16H2,1H3;1H2.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate?
3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate has a molecular weight of 337.47 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline;hydrate is sourced from PubChem (CID 21154541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).