(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride

C21H30Cl2N2O2S — CID 67089664

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccsc3)CC1)O[C@H]2CN.Cl.Cl
InChIInChI=1S/C21H28N2O2S.2ClH/c1-14-2-3-17-18(21(14)24)10-19(25-20(17)11-22)16-4-7-23(8-5-16)12-15-6-9-26-13-15;;/h2-3,6,9,13,16,19-20,24H,4-5,7-8,10-12,22H2,1H3;2*1H/t19-,20-;;/m0../s1
InChIKeyUHEHJAGJTNXCDI-TULUPMBKSA-N
MW445.46 g/mol
LogP4.46
Rot. Bonds4

About (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride (PubChem CID 67089664) has the molecular formula C21H30Cl2N2O2S and a molecular weight of 445.46 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
PubChem CID67089664
Molecular FormulaC21H30Cl2N2O2S
Molecular Weight445.46 g/mol
Exact Mass444.14
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccsc3)CC1)O[C@H]2CN.Cl.Cl
InChIInChI=1S/C21H28N2O2S.2ClH/c1-14-2-3-17-18(21(14)24)10-19(25-20(17)11-22)16-4-7-23(8-5-16)12-15-6-9-26-13-15;;/h2-3,6,9,13,16,19-20,24H,4-5,7-8,10-12,22H2,1H3;2*1H/t19-,20-;;/m0../s1
InChIKeyUHEHJAGJTNXCDI-TULUPMBKSA-N
XLogP4.46
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride (CID 67089664) is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccsc3)CC1)O[C@H]2CN.Cl.Cl.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
The InChIKey is UHEHJAGJTNXCDI-TULUPMBKSA-N. The full InChI is InChI=1S/C21H28N2O2S.2ClH/c1-14-2-3-17-18(21(14)24)10-19(25-20(17)11-22)16-4-7-23(8-5-16)12-15-6-9-26-13-15;;/h2-3,6,9,13,16,19-20,24H,4-5,7-8,10-12,22H2,1H3;2*1H/t19-,20-;;/m0../s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride has a molecular weight of 445.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride is sourced from PubChem (CID 67089664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).