[4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid

C15H23N3O2S — CID 174730934

IUPAC[4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid
SMILESO=S(O)CN1CCN(C[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C15H23N3O2S/c19-21(20)12-18-7-5-17(6-8-18)11-15-9-13-3-1-2-4-14(13)10-16-15/h1-4,15-16H,5-12H2,(H,19,20)/t15-/m0/s1
InChIKeyFPBBBZONWPUBQW-HNNXBMFYSA-N
MW309.43 g/mol
LogP0.50
Rot. Bonds4

About [4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid

[4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid (PubChem CID 174730934) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is [4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid
PubChem CID174730934
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name[4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid
SMILESO=S(O)CN1CCN(C[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C15H23N3O2S/c19-21(20)12-18-7-5-17(6-8-18)11-15-9-13-3-1-2-4-14(13)10-16-15/h1-4,15-16H,5-12H2,(H,19,20)/t15-/m0/s1
InChIKeyFPBBBZONWPUBQW-HNNXBMFYSA-N
XLogP0.50
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 15697325
(3S)-3-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride
CID 169157721
(3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 112736433
(3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 121362848
3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 62085434
(3S)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 169157167
(3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 169157679
(3S)-3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 67709513
2-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)morpholine
CID 43562810
3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline
CID 71381550
[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;hydrochloride
CID 156592430
CID 123616520
CID 123616520

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid?
The IUPAC name of [4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid (CID 174730934) is [4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid.
What is the SMILES notation for [4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid?
The canonical SMILES for [4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid is O=S(O)CN1CCN(C[C@@H]2Cc3ccccc3CN2)CC1.
What is the InChIKey of [4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid?
The InChIKey is FPBBBZONWPUBQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c19-21(20)12-18-7-5-17(6-8-18)11-15-9-13-3-1-2-4-14(13)10-16-15/h1-4,15-16H,5-12H2,(H,19,20)/t15-/m0/s1.
What are the key properties of [4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid?
[4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid has a molecular weight of 309.43 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid is sourced from PubChem (CID 174730934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).