(3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

C21H27N3 — CID 112736433

IUPAC(3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc(CN2CCN(C[C@H]3Cc4ccccc4CN3)CC2)cc1
InChIInChI=1S/C21H27N3/c1-2-6-18(7-3-1)16-23-10-12-24(13-11-23)17-21-14-19-8-4-5-9-20(19)15-22-21/h1-9,21-22H,10-17H2/t21-/m1/s1
InChIKeyLBSNTCIUQPDJKX-OAQYLSRUSA-N
MW321.47 g/mol
LogP2.52
Rot. Bonds4

About (3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

(3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 112736433) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is (3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID112736433
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name(3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc(CN2CCN(C[C@H]3Cc4ccccc4CN3)CC2)cc1
InChIInChI=1S/C21H27N3/c1-2-6-18(7-3-1)16-23-10-12-24(13-11-23)17-21-14-19-8-4-5-9-20(19)15-22-21/h1-9,21-22H,10-17H2/t21-/m1/s1
InChIKeyLBSNTCIUQPDJKX-OAQYLSRUSA-N
XLogP2.52
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 62085434
(3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 169157679
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(3S)-3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 67709513
2-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)morpholine
CID 43562810
[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;hydrochloride
CID 156592430
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
(3S)-3-methyl-4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]morpholine
CID 93111764
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 46998185
CID 123616520
CID 123616520
1-benzyl-4-(1,2-dihydroacenaphthylen-1-yl)piperazine
CID 68830875

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 112736433) is (3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is c1ccc(CN2CCN(C[C@H]3Cc4ccccc4CN3)CC2)cc1.
What is the InChIKey of (3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is LBSNTCIUQPDJKX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27N3/c1-2-6-18(7-3-1)16-23-10-12-24(13-11-23)17-21-14-19-8-4-5-9-20(19)15-22-21/h1-9,21-22H,10-17H2/t21-/m1/s1.
What are the key properties of (3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
(3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 321.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 112736433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).