(1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol

C28H38FN3O3 — CID 142643767

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
SMILESNC[C@@H]1O[C@H](C2CCN(C3CCNC(CCc4ccc(F)cc4)C3)CC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C28H38FN3O3/c29-20-4-1-18(2-5-20)3-6-21-15-22(9-12-31-21)32-13-10-19(11-14-32)26-16-24-23(27(17-30)35-26)7-8-25(33)28(24)34/h1-2,4-5,7-8,19,21-22,26-27,31,33-34H,3,6,9-17,30H2/t21?,22?,26-,27-/m0/s1
InChIKeyWBQNNCYNYYKMMG-WDYCTLLRSA-N
MW483.63 g/mol
LogP3.64
Rot. Bonds6

About (1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol

(1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 142643767) has the molecular formula C28H38FN3O3 and a molecular weight of 483.63 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID142643767
Molecular FormulaC28H38FN3O3
Molecular Weight483.63 g/mol
Exact Mass483.29
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
SMILESNC[C@@H]1O[C@H](C2CCN(C3CCNC(CCc4ccc(F)cc4)C3)CC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C28H38FN3O3/c29-20-4-1-18(2-5-20)3-6-21-15-22(9-12-31-21)32-13-10-19(11-14-32)26-16-24-23(27(17-30)35-26)7-8-25(33)28(24)34/h1-2,4-5,7-8,19,21-22,26-27,31,33-34H,3,6,9-17,30H2/t21?,22?,26-,27-/m0/s1
InChIKeyWBQNNCYNYYKMMG-WDYCTLLRSA-N
XLogP3.64
TPSA90.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(1R,3S)-1-(Aminomethyl)-3,4-dihydro-3-phenyl-1H-2-benzopyran-5,6-diol
CID 122324
1-Aminomethyl-3-phenyl-isochroman-5,6-diol
CID 14809026
(1R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol
CID 14809027
1-Aminomethyl-3-cyclohexyl-isochroman-5,6-diol
CID 15696466
cis-1-(Aminomethyl)-3-phenylisochroman-5,6-diol hydrochloride
CID 9904672
(1R)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol
CID 44320050
1-Aminomethyl-3-(3-hydroxy-phenyl)-isochroman-5,6-diol
CID 44320357
1-Aminomethyl-3-phenethyl-isochroman-5,6-diol
CID 44320001
3-Cyclohexyl-1-methylaminomethyl-isochroman-5,6-diol
CID 44320024
1-Aminomethyl-3-benzyl-isochroman-5,6-diol
CID 44320076
1-Aminomethyl-3-benzhydryl-isochroman-5,6-diol
CID 44320256
3-Cyclohexyl-1-prop-2-ynylaminomethyl-isochroman-5,6-diol
CID 44320303

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol (CID 142643767) is (1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol is NC[C@@H]1O[C@H](C2CCN(C3CCNC(CCc4ccc(F)cc4)C3)CC2)Cc2c1ccc(O)c2O.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is WBQNNCYNYYKMMG-WDYCTLLRSA-N. The full InChI is InChI=1S/C28H38FN3O3/c29-20-4-1-18(2-5-20)3-6-21-15-22(9-12-31-21)32-13-10-19(11-14-32)26-16-24-23(27(17-30)35-26)7-8-25(33)28(24)34/h1-2,4-5,7-8,19,21-22,26-27,31,33-34H,3,6,9-17,30H2/t21?,22?,26-,27-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol?
(1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 483.63 g/mol, XLogP of 3.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 142643767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).