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

C25H34N2O2 — CID 58870055

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CC(C)c3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C25H34N2O2/c1-17-8-9-21-22(25(17)28)14-23(29-24(21)15-26)20-10-12-27(13-11-20)16-18(2)19-6-4-3-5-7-19/h3-9,18,20,23-24,28H,10-16,26H2,1-2H3/t18?,23-,24-/m0/s1
InChIKeyFNKKUYIEDYZOER-JUQRWGLSSA-N
MW394.56 g/mol
LogP4.16
Rot. Bonds5

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

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 58870055) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
PubChem CID58870055
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CC(C)c3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C25H34N2O2/c1-17-8-9-21-22(25(17)28)14-23(29-24(21)15-26)20-10-12-27(13-11-20)16-18(2)19-6-4-3-5-7-19/h3-9,18,20,23-24,28H,10-16,26H2,1-2H3/t18?,23-,24-/m0/s1
InChIKeyFNKKUYIEDYZOER-JUQRWGLSSA-N
XLogP4.16
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1R.3S] 1-Aminomethyl-3-cyclohexyl-3,4-dihydro-5-hydroxy-6-methyl-1H-2-benzopyran hydrobromide
CID 45261247
(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 45264858
(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide
CID 45261271
(1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 45261288
(1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 45261392
1-(aminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
CID 9842969
1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
CID 19595422
(1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 11503599
(1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11519238
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 11524634
(1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11562430
(1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11574540

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (CID 58870055) is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(CC(C)c3ccccc3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is FNKKUYIEDYZOER-JUQRWGLSSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-17-8-9-21-22(25(17)28)14-23(29-24(21)15-26)20-10-12-27(13-11-20)16-18(2)19-6-4-3-5-7-19/h3-9,18,20,23-24,28H,10-16,26H2,1-2H3/t18?,23-,24-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 394.56 g/mol, XLogP of 4.16, 5 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-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 58870055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).