5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate

C17H22N3O2S- — CID 174395451

IUPAC5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate
SMILESCC(C)CC1CN(c2cccc3c(S(=O)[O-])nccc23)CCN1
InChIInChI=1S/C17H23N3O2S/c1-12(2)10-13-11-20(9-8-18-13)16-5-3-4-15-14(16)6-7-19-17(15)23(21)22/h3-7,12-13,18H,8-11H2,1-2H3,(H,21,22)/p-1
InChIKeyNASJGYLUQVXIAX-UHFFFAOYSA-M
MW332.45 g/mol
LogP2.30
Rot. Bonds4

About 5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate

5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate (PubChem CID 174395451) has the molecular formula C17H22N3O2S- and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate.

Molecular Properties

Compound Name5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate
PubChem CID174395451
Molecular FormulaC17H22N3O2S-
Molecular Weight332.45 g/mol
Exact Mass332.14
IUPAC Name5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate
SMILESCC(C)CC1CN(c2cccc3c(S(=O)[O-])nccc23)CCN1
InChIInChI=1S/C17H23N3O2S/c1-12(2)10-13-11-20(9-8-18-13)16-5-3-4-15-14(16)6-7-19-17(15)23(21)22/h3-7,12-13,18H,8-11H2,1-2H3,(H,21,22)/p-1
InChIKeyNASJGYLUQVXIAX-UHFFFAOYSA-M
XLogP2.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropyl)-1-(2-methyl-3-pyridinyl)piperazine
CID 79043174
3-(2-methylpropyl)-1-(2-propan-2-ylphenyl)piperazine
CID 64923787
1-(3-fluoro-2-methylphenyl)-3-(2-methylpropyl)piperazine
CID 64953125
methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate
CID 75088513
1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944305
1-(3-fluorophenyl)-3-(2-methylpropyl)piperazine
CID 64919809
1-(2,5-dichlorophenyl)-3-(2-methylpropyl)piperazine
CID 64925460
1-(2-methoxy-5-methylphenyl)-3-(2-methylpropyl)piperazine
CID 64923992
N,N-dimethyl-3-[3-(2-methylpropyl)piperazin-1-yl]aniline
CID 115379281
2-[[3-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidine
CID 64834432
1-(4-chloro-2,5-dimethoxyphenyl)-3-(2-methylpropyl)piperazine
CID 64923704
3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane
CID 64944639

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate?
The IUPAC name of 5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate (CID 174395451) is 5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate.
What is the SMILES notation for 5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate?
The canonical SMILES for 5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate is CC(C)CC1CN(c2cccc3c(S(=O)[O-])nccc23)CCN1.
What is the InChIKey of 5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate?
The InChIKey is NASJGYLUQVXIAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N3O2S/c1-12(2)10-13-11-20(9-8-18-13)16-5-3-4-15-14(16)6-7-19-17(15)23(21)22/h3-7,12-13,18H,8-11H2,1-2H3,(H,21,22)/p-1.
What are the key properties of 5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate?
5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate has a molecular weight of 332.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methylpropyl)piperazin-1-yl]isoquinoline-1-sulfinate is sourced from PubChem (CID 174395451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).