[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone

C17H25N3O — CID 104937385

IUPAC[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)[C@@H]2Cc3ccccc3CN2)CC(C)N1C
InChIInChI=1S/C17H25N3O/c1-12-10-20(11-13(2)19(12)3)17(21)16-8-14-6-4-5-7-15(14)9-18-16/h4-7,12-13,16,18H,8-11H2,1-3H3/t12?,13?,16-/m0/s1
InChIKeyHXGWSUWCXVFSBC-ZUEPYMLJSA-N
MW287.41 g/mol
LogP1.25
Rot. Bonds1

About [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone

[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone (PubChem CID 104937385) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone
PubChem CID104937385
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)[C@@H]2Cc3ccccc3CN2)CC(C)N1C
InChIInChI=1S/C17H25N3O/c1-12-10-20(11-13(2)19(12)3)17(21)16-8-14-6-4-5-7-15(14)9-18-16/h4-7,12-13,16,18H,8-11H2,1-3H3/t12?,13?,16-/m0/s1
InChIKeyHXGWSUWCXVFSBC-ZUEPYMLJSA-N
XLogP1.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 104958576
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720034
[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220385
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 81422561
(3-hydroxy-4-methylpiperidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 102957156
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
[3-(dimethylamino)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 63166926
(2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 104896483

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone (CID 104937385) is [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone is CC1CN(C(=O)[C@@H]2Cc3ccccc3CN2)CC(C)N1C.
What is the InChIKey of [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone?
The InChIKey is HXGWSUWCXVFSBC-ZUEPYMLJSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12-10-20(11-13(2)19(12)3)17(21)16-8-14-6-4-5-7-15(14)9-18-16/h4-7,12-13,16,18H,8-11H2,1-3H3/t12?,13?,16-/m0/s1.
What are the key properties of [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone?
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone has a molecular weight of 287.41 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 104937385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).