1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline

C21H22ClN3O2 — CID 68757306

IUPAC1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline
SMILESCOc1cc2ccnc(N3CCNC(c4ccc(Cl)cc4)C3)c2cc1OC
InChIInChI=1S/C21H22ClN3O2/c1-26-19-11-15-7-8-24-21(17(15)12-20(19)27-2)25-10-9-23-18(13-25)14-3-5-16(22)6-4-14/h3-8,11-12,18,23H,9-10,13H2,1-2H3
InChIKeyXCWNFRHIKNWWNK-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.06
Rot. Bonds4

About 1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline

1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline (PubChem CID 68757306) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline
PubChem CID68757306
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline
SMILESCOc1cc2ccnc(N3CCNC(c4ccc(Cl)cc4)C3)c2cc1OC
InChIInChI=1S/C21H22ClN3O2/c1-26-19-11-15-7-8-24-21(17(15)12-20(19)27-2)25-10-9-23-18(13-25)14-3-5-16(22)6-4-14/h3-8,11-12,18,23H,9-10,13H2,1-2H3
InChIKeyXCWNFRHIKNWWNK-UHFFFAOYSA-N
XLogP4.06
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline?
The IUPAC name of 1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline (CID 68757306) is 1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline?
The canonical SMILES for 1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline is COc1cc2ccnc(N3CCNC(c4ccc(Cl)cc4)C3)c2cc1OC.
What is the InChIKey of 1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline?
The InChIKey is XCWNFRHIKNWWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-26-19-11-15-7-8-24-21(17(15)12-20(19)27-2)25-10-9-23-18(13-25)14-3-5-16(22)6-4-14/h3-8,11-12,18,23H,9-10,13H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline?
1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline has a molecular weight of 383.88 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 68757306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).