(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride

C19H32Cl2N2O2 — CID 69463502

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCCCN1C(C)C)O[C@H]2CN.Cl.Cl
InChIInChI=1S/C19H30N2O2.2ClH/c1-12(2)21-9-5-4-6-16(21)17-10-15-14(18(11-20)23-17)8-7-13(3)19(15)22;;/h7-8,12,16-18,22H,4-6,9-11,20H2,1-3H3;2*1H/t16?,17-,18-;;/m0../s1
InChIKeyYWCMVRIHEYBDSL-DJARZULCSA-N
MW391.38 g/mol
LogP3.75
Rot. Bonds3

About (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride

(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride (PubChem CID 69463502) has the molecular formula C19H32Cl2N2O2 and a molecular weight of 391.38 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
PubChem CID69463502
Molecular FormulaC19H32Cl2N2O2
Molecular Weight391.38 g/mol
Exact Mass390.18
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCCCN1C(C)C)O[C@H]2CN.Cl.Cl
InChIInChI=1S/C19H30N2O2.2ClH/c1-12(2)21-9-5-4-6-16(21)17-10-15-14(18(11-20)23-17)8-7-13(3)19(15)22;;/h7-8,12,16-18,22H,4-6,9-11,20H2,1-3H3;2*1H/t16?,17-,18-;;/m0../s1
InChIKeyYWCMVRIHEYBDSL-DJARZULCSA-N
XLogP3.75
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67090556
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 58870055
2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid
CID 68534386
[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 11509351
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 11646437
(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
CID 69465260
1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 67090255
(1R,3S)-1-(aminomethyl)-3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrobromide
CID 67090190
(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
(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-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride
CID 18641649

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride (CID 69463502) is (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride is Cc1ccc2c(c1O)C[C@@H](C1CCCCN1C(C)C)O[C@H]2CN.Cl.Cl.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
The InChIKey is YWCMVRIHEYBDSL-DJARZULCSA-N. The full InChI is InChI=1S/C19H30N2O2.2ClH/c1-12(2)21-9-5-4-6-16(21)17-10-15-14(18(11-20)23-17)8-7-13(3)19(15)22;;/h7-8,12,16-18,22H,4-6,9-11,20H2,1-3H3;2*1H/t16?,17-,18-;;/m0../s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride has a molecular weight of 391.38 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride is sourced from PubChem (CID 69463502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).