(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;dihydrobromide

C28H40Br2FN3O3 — CID 142643766

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;dihydrobromide
SMILESBr.Br.NC[C@@H]1O[C@H](C2CCN(C3CCNC(CCc4ccc(F)cc4)C3)CC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C28H38FN3O3.2BrH/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;2*1H/t21?,22?,26-,27-;;/m0../s1
InChIKeyDURODCVXBGBGBG-JDGCEAFBSA-N
MW645.45 g/mol
LogP4.80
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;dihydrobromide

(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;dihydrobromide (PubChem CID 142643766) has the molecular formula C28H40Br2FN3O3 and a molecular weight of 645.45 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;dihydrobromide.

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;dihydrobromide
PubChem CID142643766
Molecular FormulaC28H40Br2FN3O3
Molecular Weight645.45 g/mol
Exact Mass643.14
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;dihydrobromide
SMILESBr.Br.NC[C@@H]1O[C@H](C2CCN(C3CCNC(CCc4ccc(F)cc4)C3)CC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C28H38FN3O3.2BrH/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;2*1H/t21?,22?,26-,27-;;/m0../s1
InChIKeyDURODCVXBGBGBG-JDGCEAFBSA-N
XLogP4.80
TPSA90.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.45
LogP ≤ 54.80
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

3-Cyclohexyl-1-methylaminomethyl-isochroman-5,6-diol
CID 44320024
3-Cyclohexyl-1-prop-2-ynylaminomethyl-isochroman-5,6-diol
CID 44320303
1-Allylaminomethyl-3-cyclohexyl-isochroman-5,6-diol
CID 44320327
3-Cyclohexyl-1-cyclopropylaminomethyl-isochroman-5,6-diol
CID 44320328
3-Cyclohexyl-1-[(3-hydroxy-propylamino)-methyl]-isochroman-5,6-diol
CID 44319988
1-(Benzylamino-methyl)-3-cyclohexyl-isochroman-5,6-diol
CID 44320304
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
3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 22161837
1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
CID 9914715
(1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
CID 18396392
(1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 18396394

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;dihydrobromide?
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;dihydrobromide (CID 142643766) 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;dihydrobromide.
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;dihydrobromide?
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;dihydrobromide is Br.Br.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;dihydrobromide?
The InChIKey is DURODCVXBGBGBG-JDGCEAFBSA-N. The full InChI is InChI=1S/C28H38FN3O3.2BrH/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;2*1H/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;dihydrobromide?
(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;dihydrobromide has a molecular weight of 645.45 g/mol, XLogP of 4.80, 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;dihydrobromide is sourced from PubChem (CID 142643766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).