4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline

C22H21N3O — CID 122457812

IUPAC4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
SMILESc1ccc2oc(-c3cncc4ccc(CN5CCNCC5)cc34)cc2c1
InChIInChI=1S/C22H21N3O/c1-2-4-21-17(3-1)12-22(26-21)20-14-24-13-18-6-5-16(11-19(18)20)15-25-9-7-23-8-10-25/h1-6,11-14,23H,7-10,15H2
InChIKeyGOIVOCQXLABPPA-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.05
Rot. Bonds3

About 4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline

4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline (PubChem CID 122457812) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
PubChem CID122457812
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
SMILESc1ccc2oc(-c3cncc4ccc(CN5CCNCC5)cc34)cc2c1
InChIInChI=1S/C22H21N3O/c1-2-4-21-17(3-1)12-22(26-21)20-14-24-13-18-6-5-16(11-19(18)20)15-25-9-7-23-8-10-25/h1-6,11-14,23H,7-10,15H2
InChIKeyGOIVOCQXLABPPA-UHFFFAOYSA-N
XLogP4.05
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
CID 122457727
tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
CID 122495133
(3R,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
CID 159878532
6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine
CID 159289260
4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methylamino]pyridin-3-ol
CID 122495273
N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-1,8-naphthyridin-4-amine
CID 122457792
4-(piperazin-1-ylmethyl)isoquinoline
CID 84791624
N'-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]ethane-1,2-diamine
CID 122457476
3-(1-benzofuran-2-yl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092011
1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine
CID 122457656
4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine
CID 122457666
1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride
CID 142459153

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline?
The IUPAC name of 4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline (CID 122457812) is 4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline?
The canonical SMILES for 4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline is c1ccc2oc(-c3cncc4ccc(CN5CCNCC5)cc34)cc2c1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline?
The InChIKey is GOIVOCQXLABPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-2-4-21-17(3-1)12-22(26-21)20-14-24-13-18-6-5-16(11-19(18)20)15-25-9-7-23-8-10-25/h1-6,11-14,23H,7-10,15H2.
What are the key properties of 4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline?
4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline has a molecular weight of 343.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline is sourced from PubChem (CID 122457812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).