(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol

C21H28N2O2S — CID 11682246

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cccs3)CC1)O[C@H]2CN
InChIInChI=1S/C21H28N2O2S/c1-14-4-5-17-18(21(14)24)11-19(25-20(17)12-22)15-6-8-23(9-7-15)13-16-3-2-10-26-16/h2-5,10,15,19-20,24H,6-9,11-13,22H2,1H3/t19-,20-/m0/s1
InChIKeyQFJRJNPYOAQZIR-PMACEKPBSA-N
MW372.53 g/mol
LogP3.62
Rot. Bonds4

About (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11682246) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11682246
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cccs3)CC1)O[C@H]2CN
InChIInChI=1S/C21H28N2O2S/c1-14-4-5-17-18(21(14)24)11-19(25-20(17)12-22)15-6-8-23(9-7-15)13-16-3-2-10-26-16/h2-5,10,15,19-20,24H,6-9,11-13,22H2,1H3/t19-,20-/m0/s1
InChIKeyQFJRJNPYOAQZIR-PMACEKPBSA-N
XLogP3.62
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (CID 11682246) is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cccs3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is QFJRJNPYOAQZIR-PMACEKPBSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-14-4-5-17-18(21(14)24)11-19(25-20(17)12-22)15-6-8-23(9-7-15)13-16-3-2-10-26-16/h2-5,10,15,19-20,24H,6-9,11-13,22H2,1H3/t19-,20-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 372.53 g/mol, XLogP of 3.62, 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-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11682246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).