5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline

C15H19N3 — CID 24954893

IUPAC5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline
SMILESC[C@H]1CN(Cc2cccc3cnccc23)CCN1
InChIInChI=1S/C15H19N3/c1-12-10-18(8-7-17-12)11-14-4-2-3-13-9-16-6-5-15(13)14/h2-6,9,12,17H,7-8,10-11H2,1H3/t12-/m0/s1
InChIKeyJTGHOABIGQNEOS-LBPRGKRZSA-N
MW241.34 g/mol
LogP2.03
Rot. Bonds2

About 5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline

5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline (PubChem CID 24954893) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline.

Molecular Properties

Compound Name5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline
PubChem CID24954893
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline
SMILESC[C@H]1CN(Cc2cccc3cnccc23)CCN1
InChIInChI=1S/C15H19N3/c1-12-10-18(8-7-17-12)11-14-4-2-3-13-9-16-6-5-15(13)14/h2-6,9,12,17H,7-8,10-11H2,1H3/t12-/m0/s1
InChIKeyJTGHOABIGQNEOS-LBPRGKRZSA-N
XLogP2.03
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate
CID 71096119
3-methyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine
CID 114702066
5-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 94873112
3-methyl-1-(pyridin-3-ylmethyl)piperazine
CID 64832187
(4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride
CID 154906466
(3R)-1-[(3-fluoro-2-methoxyphenyl)methyl]-3-methylpiperazine
CID 167713386
5-(3-methyl-1,4-diazepan-1-yl)isoquinoline
CID 64945525
(3R)-1-[(2,3-dimethylphenyl)methyl]-3-methylpiperazine
CID 96906172
(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
CID 125437616
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
5-(2-piperazin-1-ylethyl)isoquinoline
CID 117355834
1-[(2-fluoro-3-methylphenyl)methyl]-3-methylpiperazine
CID 83811096

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline?
The IUPAC name of 5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline (CID 24954893) is 5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline.
What is the SMILES notation for 5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline?
The canonical SMILES for 5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline is C[C@H]1CN(Cc2cccc3cnccc23)CCN1.
What is the InChIKey of 5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline?
The InChIKey is JTGHOABIGQNEOS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3/c1-12-10-18(8-7-17-12)11-14-4-2-3-13-9-16-6-5-15(13)14/h2-6,9,12,17H,7-8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline?
5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline has a molecular weight of 241.34 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline is sourced from PubChem (CID 24954893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).