(4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone

C21H25N3O — CID 113241095

IUPAC(4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
SMILESO=C(C1CNCc2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25N3O/c25-21(20-15-22-14-18-8-4-5-9-19(18)20)24-12-10-23(11-13-24)16-17-6-2-1-3-7-17/h1-9,20,22H,10-16H2
InChIKeyOPFNYLZHVNLWDU-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.22
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone

(4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone (PubChem CID 113241095) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
PubChem CID113241095
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
SMILESO=C(C1CNCc2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25N3O/c25-21(20-15-22-14-18-8-4-5-9-19(18)20)24-12-10-23(11-13-24)16-17-6-2-1-3-7-17/h1-9,20,22H,10-16H2
InChIKeyOPFNYLZHVNLWDU-UHFFFAOYSA-N
XLogP2.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-propylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260455
piperidin-1-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260359
(1-oxo-1,4-thiazinan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65262107
1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one
CID 65262352
[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 107217468
5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 113361696
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
CID 6736076
(4-hydroxy-3-methylpiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 114678463
(4-benzylpiperazin-1-yl)-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9071498
3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid
CID 66396669
(4-benzylpiperazin-1-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanone;hydrochloride
CID 10316388
(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 119399417

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone (CID 113241095) is (4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone is O=C(C1CNCc2ccccc21)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
The InChIKey is OPFNYLZHVNLWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c25-21(20-15-22-14-18-8-4-5-9-19(18)20)24-12-10-23(11-13-24)16-17-6-2-1-3-7-17/h1-9,20,22H,10-16H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
(4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone has a molecular weight of 335.45 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone is sourced from PubChem (CID 113241095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).