1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline

C21H21Cl2N3 — CID 171999220

IUPAC1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline
SMILESClc1cccc(Cl)c1CN1CCN(Cc2nccc3ccccc23)CC1
InChIInChI=1S/C21H21Cl2N3/c22-19-6-3-7-20(23)18(19)14-25-10-12-26(13-11-25)15-21-17-5-2-1-4-16(17)8-9-24-21/h1-9H,10-15H2
InChIKeyYRXFXWWPLXBDDR-UHFFFAOYSA-N
MW386.33 g/mol
LogP4.86
Rot. Bonds4

About 1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline

1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline (PubChem CID 171999220) has the molecular formula C21H21Cl2N3 and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline.

Molecular Properties

Compound Name1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline
PubChem CID171999220
Molecular FormulaC21H21Cl2N3
Molecular Weight386.33 g/mol
Exact Mass385.11
IUPAC Name1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline
SMILESClc1cccc(Cl)c1CN1CCN(Cc2nccc3ccccc23)CC1
InChIInChI=1S/C21H21Cl2N3/c22-19-6-3-7-20(23)18(19)14-25-10-12-26(13-11-25)15-21-17-5-2-1-4-16(17)8-9-24-21/h1-9H,10-15H2
InChIKeyYRXFXWWPLXBDDR-UHFFFAOYSA-N
XLogP4.86
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline?
The IUPAC name of 1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline (CID 171999220) is 1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline.
What is the SMILES notation for 1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline?
The canonical SMILES for 1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline is Clc1cccc(Cl)c1CN1CCN(Cc2nccc3ccccc23)CC1.
What is the InChIKey of 1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline?
The InChIKey is YRXFXWWPLXBDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3/c22-19-6-3-7-20(23)18(19)14-25-10-12-26(13-11-25)15-21-17-5-2-1-4-16(17)8-9-24-21/h1-9H,10-15H2.
What are the key properties of 1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline?
1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline has a molecular weight of 386.33 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoquinoline is sourced from PubChem (CID 171999220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).