6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline

C22H25N3O2 — CID 5134907

IUPAC6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline
SMILESCOc1ccc(C(c2ccc3cnccc3c2)N2CCNCC2)c(OC)c1
InChIInChI=1S/C22H25N3O2/c1-26-19-5-6-20(21(14-19)27-2)22(25-11-9-23-10-12-25)17-3-4-18-15-24-8-7-16(18)13-17/h3-8,13-15,22-23H,9-12H2,1-2H3
InChIKeyAWEQRMOKAWRSBL-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.25
Rot. Bonds5

About 6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline

6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline (PubChem CID 5134907) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline.

Molecular Properties

Compound Name6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline
PubChem CID5134907
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline
SMILESCOc1ccc(C(c2ccc3cnccc3c2)N2CCNCC2)c(OC)c1
InChIInChI=1S/C22H25N3O2/c1-26-19-5-6-20(21(14-19)27-2)22(25-11-9-23-10-12-25)17-3-4-18-15-24-8-7-16(18)13-17/h3-8,13-15,22-23H,9-12H2,1-2H3
InChIKeyAWEQRMOKAWRSBL-UHFFFAOYSA-N
XLogP3.25
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(R)-(2,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287396
6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline
CID 3499214
1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3832426
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3508845
1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid
CID 5030210
1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3326663
1-[(2,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 5234749
1-[(2,4-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3817195
1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3714550
1-[(2,4-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3321312
6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline
CID 3766799
1-[(3-methyl-4-pyridinyl)-naphthalen-2-ylmethyl]piperazine
CID 3321210

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline?
The IUPAC name of 6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline (CID 5134907) is 6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline.
What is the SMILES notation for 6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline?
The canonical SMILES for 6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline is COc1ccc(C(c2ccc3cnccc3c2)N2CCNCC2)c(OC)c1.
What is the InChIKey of 6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline?
The InChIKey is AWEQRMOKAWRSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-26-19-5-6-20(21(14-19)27-2)22(25-11-9-23-10-12-25)17-3-4-18-15-24-8-7-16(18)13-17/h3-8,13-15,22-23H,9-12H2,1-2H3.
What are the key properties of 6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline?
6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline has a molecular weight of 363.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline is sourced from PubChem (CID 5134907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).