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

C21H28N2O2S — CID 11646437

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccsc3)CC1)O[C@H]2CN
InChIInChI=1S/C21H28N2O2S/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/t19-,20-/m0/s1
InChIKeyOVOGMLVELXBCCP-PMACEKPBSA-N
MW372.53 g/mol
LogP3.62
Rot. Bonds4

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

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11646437) 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-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.

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
PubChem CID11646437
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccsc3)CC1)O[C@H]2CN
InChIInChI=1S/C21H28N2O2S/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/t19-,20-/m0/s1
InChIKeyOVOGMLVELXBCCP-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

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Related Compounds

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 11682246
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 58870082
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
CID 67089703
[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 11509351
(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
CID 69465260
(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
CID 69463502
(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
1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine
CID 91216250
[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanamine
CID 62068989
ethyl N-methyl-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]carbamate
CID 75439221
2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethanol
CID 121200335
(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97377225

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?
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 (CID 11646437) is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-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-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
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 is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccsc3)CC1)O[C@H]2CN.
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?
The InChIKey is OVOGMLVELXBCCP-PMACEKPBSA-N. The full InChI is InChI=1S/C21H28N2O2S/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/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?
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-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-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11646437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).