[1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol

C17H23N3O — CID 114538878

IUPAC[1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol
SMILESCC1CN(c2nc(CO)cc3ccccc23)CC(C)N1C
InChIInChI=1S/C17H23N3O/c1-12-9-20(10-13(2)19(12)3)17-16-7-5-4-6-14(16)8-15(11-21)18-17/h4-8,12-13,21H,9-11H2,1-3H3
InChIKeyIXXIJQXNMMANDO-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.26
Rot. Bonds2

About [1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol

[1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol (PubChem CID 114538878) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is [1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol.

Molecular Properties

Compound Name[1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol
PubChem CID114538878
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name[1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol
SMILESCC1CN(c2nc(CO)cc3ccccc23)CC(C)N1C
InChIInChI=1S/C17H23N3O/c1-12-9-20(10-13(2)19(12)3)17-16-7-5-4-6-14(16)8-15(11-21)18-17/h4-8,12-13,21H,9-11H2,1-3H3
InChIKeyIXXIJQXNMMANDO-UHFFFAOYSA-N
XLogP2.26
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-ethyl-4-methylpiperazin-1-yl)isoquinolin-3-yl]methanol
CID 63633971
[4-[3-(hydroxymethyl)isoquinolin-1-yl]-5-methylmorpholin-2-yl]methanol
CID 81208016
[1-[3-(methoxymethyl)pyrrolidin-1-yl]isoquinolin-3-yl]methanol
CID 64599052
[1-(2,3,5-trimethylpiperidin-1-yl)isoquinolin-3-yl]methanol
CID 114594753
[1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)isoquinolin-3-yl]methanol
CID 102885836
[1-[cyclopropyl(methyl)amino]isoquinolin-3-yl]methanol
CID 61256655
[1-(2-ethylpiperidin-1-yl)isoquinolin-3-yl]methanol
CID 61254969
[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)isoquinolin-3-yl]methanamine
CID 66371786
3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline
CID 114538478
3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline
CID 103501472
[1-(3,5-dimethylcyclohexyl)oxyisoquinolin-3-yl]methanol
CID 64728619
[1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine
CID 114412498

Frequently Asked Questions

What is the IUPAC name of [1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol?
The IUPAC name of [1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol (CID 114538878) is [1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol.
What is the SMILES notation for [1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol?
The canonical SMILES for [1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol is CC1CN(c2nc(CO)cc3ccccc23)CC(C)N1C.
What is the InChIKey of [1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol?
The InChIKey is IXXIJQXNMMANDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-9-20(10-13(2)19(12)3)17-16-7-5-4-6-14(16)8-15(11-21)18-17/h4-8,12-13,21H,9-11H2,1-3H3.
What are the key properties of [1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol?
[1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol has a molecular weight of 285.39 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol is sourced from PubChem (CID 114538878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).