(1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride

C28H40ClN3O4S — CID 67089740

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)CC1)O[C@H]2CN.Cl
InChIInChI=1S/C28H39N3O4S.ClH/c1-20-7-8-24-25(28(20)32)18-26(35-27(24)19-29)23-11-15-31(16-12-23)36(33,34)30-13-9-22(10-14-30)17-21-5-3-2-4-6-21;/h2-8,22-23,26-27,32H,9-19,29H2,1H3;1H/t26-,27-;/m0./s1
InChIKeyCFQRLUJJTWHILU-WMXJXTQLSA-N
MW550.17 g/mol
LogP3.98
Rot. Bonds6

About (1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride

(1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (PubChem CID 67089740) has the molecular formula C28H40ClN3O4S and a molecular weight of 550.17 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
PubChem CID67089740
Molecular FormulaC28H40ClN3O4S
Molecular Weight550.17 g/mol
Exact Mass549.24
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)CC1)O[C@H]2CN.Cl
InChIInChI=1S/C28H39N3O4S.ClH/c1-20-7-8-24-25(28(20)32)18-26(35-27(24)19-29)23-11-15-31(16-12-23)36(33,34)30-13-9-22(10-14-30)17-21-5-3-2-4-6-21;/h2-8,22-23,26-27,32H,9-19,29H2,1H3;1H/t26-,27-;/m0./s1
InChIKeyCFQRLUJJTWHILU-WMXJXTQLSA-N
XLogP3.98
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.17
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate
CID 68528871
(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
CID 69465260
2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid
CID 68534386
(1R,4S)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 11598359
(1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol
CID 91492850
[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate
CID 68528538
(3S,5S)-1-(4-benzylpiperidin-1-yl)sulfonyl-3,5-dimethylpiperidine
CID 39977519
1-(4-benzylpiperidin-1-yl)sulfonyl-3-methylpiperidine
CID 75872723
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 42035725
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
4-benzyl-1-(chloromethylsulfonyl)piperidine
CID 63666156

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (CID 67089740) is (1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is Cc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)CC1)O[C@H]2CN.Cl.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The InChIKey is CFQRLUJJTWHILU-WMXJXTQLSA-N. The full InChI is InChI=1S/C28H39N3O4S.ClH/c1-20-7-8-24-25(28(20)32)18-26(35-27(24)19-29)23-11-15-31(16-12-23)36(33,34)30-13-9-22(10-14-30)17-21-5-3-2-4-6-21;/h2-8,22-23,26-27,32H,9-19,29H2,1H3;1H/t26-,27-;/m0./s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
(1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride has a molecular weight of 550.17 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is sourced from PubChem (CID 67089740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).