6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline

C20H20BrN3 — CID 3499214

IUPAC6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline
SMILESBrc1ccc(C(c2ccc3cnccc3c2)N2CCNCC2)cc1
InChIInChI=1S/C20H20BrN3/c21-19-5-3-15(4-6-19)20(24-11-9-22-10-12-24)17-1-2-18-14-23-8-7-16(18)13-17/h1-8,13-14,20,22H,9-12H2
InChIKeyYLRDJWHYDSTECP-UHFFFAOYSA-N
MW382.31 g/mol
LogP3.99
Rot. Bonds3

About 6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline

6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline (PubChem CID 3499214) has the molecular formula C20H20BrN3 and a molecular weight of 382.31 g/mol. Its IUPAC name is 6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline.

Molecular Properties

Compound Name6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline
PubChem CID3499214
Molecular FormulaC20H20BrN3
Molecular Weight382.31 g/mol
Exact Mass381.08
IUPAC Name6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline
SMILESBrc1ccc(C(c2ccc3cnccc3c2)N2CCNCC2)cc1
InChIInChI=1S/C20H20BrN3/c21-19-5-3-15(4-6-19)20(24-11-9-22-10-12-24)17-1-2-18-14-23-8-7-16(18)13-17/h1-8,13-14,20,22H,9-12H2
InChIKeyYLRDJWHYDSTECP-UHFFFAOYSA-N
XLogP3.99
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
CID 3797211
6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
CID 5238042
1-[(4-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperazine
CID 3909060
6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline
CID 5134907
1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine
CID 3592490
1-[(4-bromophenyl)-(3-methoxyphenyl)methyl]piperazine
CID 3836641
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339
6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline
CID 3766799
1-[(3-methyl-4-pyridinyl)-naphthalen-2-ylmethyl]piperazine
CID 3321210
1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane
CID 3745740
1-[naphthalen-2-yl-(4-phenylphenyl)methyl]piperazine
CID 5211839
1-[bis(3-bromophenyl)methyl]piperazine
CID 3761882

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline?
The IUPAC name of 6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline (CID 3499214) is 6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline.
What is the SMILES notation for 6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline?
The canonical SMILES for 6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline is Brc1ccc(C(c2ccc3cnccc3c2)N2CCNCC2)cc1.
What is the InChIKey of 6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline?
The InChIKey is YLRDJWHYDSTECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3/c21-19-5-3-15(4-6-19)20(24-11-9-22-10-12-24)17-1-2-18-14-23-8-7-16(18)13-17/h1-8,13-14,20,22H,9-12H2.
What are the key properties of 6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline?
6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline has a molecular weight of 382.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline is sourced from PubChem (CID 3499214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).